data_0-TOPOS_ROLCEB03_1,5M6-1
_database_code_CSD                  ROLCEB03
_audit_creation_date                9/7/2021
_audit_creation_method              ToposPro
_chemical_formula_structural        1,5M6-1
_chemical_name_systematic
;
Acetonitrile-diaqua-(nitrato-O,O')-(nitrato-O)-nickel(ii) (15-crown-5
)acetonitrile solvate. 
;
_chemical_formula_sum               'Cr0 Ti0 Ni0 V0'
_citation_journal_abbrev            'ACTA CRYSTALLOGR.,SECT.B:STRUCT.SCI.'
_citation_year                      2012
_citation_journal_volume            68
_citation_page_first                389
_citation_special_details
;
Experiment details: Phase IV polymorphThe compound undergoes a series
 of phase transitions from the monoclinicP21/m phase I (above ca. 240
K) via metastable B21 phase II (between ca. 232-238 K) and P21/c phas
e III (ca. 145-230 K) to P-1 phase IV (below ca. 145K). File: search2
4.cif. 
CENTAT: Ni1 Ni2
SIMPLIG: Sc=C10H20O5 Ti=H2O V=C2H3N Cr=NO3|
 
;
loop_
_publ_author_name
'Siegler M.A.'
'Parkin S.'
'Brock C.P.'
_cell_length_a                      12.1419
_cell_length_b                      12.1359
_cell_length_c                      16.0351
_cell_angle_alpha                   90.063
_cell_angle_beta                    105.463
_cell_angle_gamma                   90.036
_cell_volume                        2277.289
_cell_formula_units_Z               4
_symmetry_space_group_name_H-M      'P -1'
_symmetry_Int_Tables_number         2
_refine_ls_R_factor_all             0
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V1 V 2 0.58672 0.24995 0.21221 1.0000
V2 V 2 0.57474 0.27653 0.70827 1.0000
Ni1 Ni 2 0.30369 0.26566 0.13583 1.0000
Ti1 Ti 2 0.30227 0.26764 0.26490 1.0000
Ti3 Ti 2 0.30109 0.22775 0.76399 1.0000
Ni2 Ni 2 0.29643 0.22245 0.63407 1.0000
Ti2 Ti 2 0.29202 0.26167 0.00458 1.0000
Ti4 Ti 2 0.28646 0.21221 0.50334 1.0000
Cr3 Cr 2 0.24527 0.45746 0.64156 1.0000
Cr1 Cr 2 0.22029 0.04220 0.13944 1.0000
Cr4 Cr 2 0.20142 0.04036 0.62216 1.0000
Cr2 Cr 2 0.18746 0.43480 0.11885 1.0000
loop_
_topol_link.node_label_1
_topol_link.node_label_2
_topol_link.distance
_topol_link.site_symmetry_symop_1
_topol_link.site_symmetry_translation_1_x
_topol_link.site_symmetry_translation_1_y
_topol_link.site_symmetry_translation_1_z
_topol_link.site_symmetry_symop_2
_topol_link.site_symmetry_translation_2_x
_topol_link.site_symmetry_translation_2_y
_topol_link.site_symmetry_translation_2_z
_topol_link.type
_topol_link.multiplicity
V1 Ni1 3.3321 1 0 0 0 1 0 0 0 v 2
V2 Ni2 3.3342 1 0 0 0 1 0 0 0 v 2
Ni1 Cr2 2.4656 1 0 0 0 1 0 0 0 v 2
Ni1 Ti2 2.0718 1 0 0 0 1 0 0 0 v 2
Ni1 Cr1 2.9002 1 0 0 0 1 0 0 0 v 2
Ni1 Ti1 2.0745 1 0 0 0 1 0 0 0 v 2
Ti3 Ni2 2.0699 1 0 0 0 1 0 0 0 v 2
Ni2 Cr4 2.4757 1 0 0 0 1 0 0 0 v 2
Ni2 Cr3 2.9285 1 0 0 0 1 0 0 0 v 2
Ni2 Ti4 2.0709 1 0 0 0 1 0 0 0 v 2
#End of data_0-TOPOS_ROLCEB03_1,5M6-1