Crystal structure of poly[[diaquatetra-μ~2~-cyanido-platinum(II)iron(II)] methanol 4/3-solvate]: a three-dimensional Hofmann clathrate analogue
Hiiuk, Volodymyr M.; Mykhailovych, Vasyl; Shova, Sergiu; Golenya, Irina A.; Gural'skiy, Il'ya A.; Acta Crystallographica Section E 78 (2022) 216–219; doi:10.1107/S2056989022000573

data_2244023
_publ_section_title
;
 Crystal structure of
 poly[[diaquatetra-\m~2~-cyanido-platinum(II)iron(II)] methanol
 4/3-solvate]: a three-dimensional Hofmann clathrate analogue
;
_journal_coeditor_code           WM5624
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              216
_journal_page_last               219
_journal_paper_doi               10.1107/S2056989022000573
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          '[Fe Pt (C N)4 (H2 O)2], 1.33C H4 O'
_chemical_formula_moiety         'C4 H4 Fe N4 O2 Pt, 1.33(C H4 O)'
_chemical_formula_sum            'C5.33 H9.33 Fe N4 O3.33 Pt'
_chemical_formula_weight         433.77
_chemical_name_systematic
;
Poly[[diaquatetra-\m~2~-cyanido-platinum(II)iron(II)] methanol 1.33-solvate]
;
_space_group_crystal_system      cubic
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            3
_cell_length_a                   10.5089(3)
_cell_length_b                   10.5089(3)
_cell_length_c                   10.5089(3)
_cell_measurement_reflns_used    449
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.7090
_cell_measurement_theta_min      1.9380
_cell_volume                     1160.57(6)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2021)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2021)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2021)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1593
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0905
_diffrn_reflns_av_unetI/netI     0.0624
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            2210
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.266
_diffrn_reflns_theta_min         1.938
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    9.963
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93020
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2021)
;
_exptl_crystal_colour            'clear intense colourless'
_exptl_crystal_density_diffrn    1.862
_exptl_crystal_description       cube
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.150
_refine_diff_density_min         -1.364
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_reflns         336
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0611P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1334
_reflns_number_gt                273
_reflns_number_total             336
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5624sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1160.56(10)
_cod_database_code               2244023
_shelx_estimated_absorpt_t_min   0.691
_shelx_estimated_absorpt_t_max   0.691
_cod_database_fobs_code 2244023