#------------------------------------------------------------------------------
#$Date: 2022-01-29 05:01:34 +0200 (Sat, 29 Jan 2022) $
#$Revision: 272345 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/40/2244023.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2244023
loop_
_publ_author_name
'Hiiuk, Volodymyr M.'
'Mykhailovych, Vasyl'
'Shova, Sergiu'
'Golenya, Irina A.'
'Gural'skiy, Il'ya A.'
_publ_section_title
;
 Crystal structure of
 poly[[diaquatetra-μ₂-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-μ₂-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
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  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       'ω 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/[σ²(Fo²)+(0.0611P)²] where P=(Fo²+2Fc²)/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 > 2σ(I)'
_cod_data_source_file            wm5624sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1160.56(10)
_cod_database_code               2244023
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.691
_shelx_estimated_absorpt_t_max   0.691
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt Pt1 1.000000 0.500000 0.000000 0.0374(5) Uani d 1 . .
Fe Fe1 0.500000 0.500000 0.000000 0.0395(12) Uani d 1 . .
N N1 0.7051(17) 0.500000 0.000000 0.059(4) Uani d 1 . .
C C1 0.8141(17) 0.500000 0.000000 0.047(4) Uani d 1 . .
O O1 0.500000 0.500000 0.2049(19) 0.112(9) Uani d 1 . .
H H1A 0.549690 0.450310 0.238738 0.168 Uiso d 0.25 . .
H H1B 0.423680 0.500000 0.233848 0.168 Uiso d 0.25 . .
O O2 0.6888(17) 0.3112(17) 0.3112(17) 0.049(7) Uani d 0.5 . .
H H2 0.610990 0.294000 0.294000 0.073 Uiso d 0.1667 . .
C C2 0.7666(19) 0.2334(19) 0.2334(19) 0.088(14) Uani d 0.5 . .
H H2A 0.728153 0.224628 0.151003 0.132 Uiso calc 0.0833 A -1
H H2B 0.775372 0.151003 0.271847 0.132 Uiso calc 0.0833 A -1
H H2C 0.848997 0.271847 0.224628 0.132 Uiso calc 0.0833 A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 Pt1 C1 45_664 21_656 180.0 ?
C1 Pt1 C1 21_656 . 90.0 ?
C1 Pt1 C1 45_664 . 90.0 ?
C1 Pt1 C1 45_664 25_765 90.0 ?
C1 Pt1 C1 21_656 25_765 90.0 ?
C1 Pt1 C1 25_765 . 180.0 ?
N1 Fe1 N1 . 25_665 180.0 ?
N1 Fe1 N1 13 37_665 180.0 ?
N1 Fe1 N1 25_665 37_665 90.0 ?
N1 Fe1 N1 . 13 90.0 ?
N1 Fe1 N1 25_665 13 90.0 ?
N1 Fe1 N1 . 37_665 90.0 ?
O1 Fe1 N1 25_665 13 90.0 ?
O1 Fe1 N1 25_665 37_665 90.0 ?
O1 Fe1 N1 . 25_665 90.0 ?
O1 Fe1 N1 . 13 90.0 ?
O1 Fe1 N1 . 37_665 90.0 ?
O1 Fe1 N1 25_665 . 90.0 ?
O1 Fe1 N1 . . 90.0 ?
O1 Fe1 N1 25_665 25_665 90.0 ?
O1 Fe1 O1 25_665 . 180.0 ?
C1 N1 Fe1 . . 180.0 ?
N1 C1 Pt1 . . 180.0 ?
Fe1 O1 H1A . 38 115.7400(10) ?
Fe1 O1 H1A . 15_565 115.7400(10) ?
Fe1 O1 H1A . . 115.7 ?
Fe1 O1 H1A . 16_655 115.740(2) ?
Fe1 O1 H1B . . 110.8 ?
Fe1 O1 H1B . 15_565 110.8 ?
Fe1 O1 H1B . 2_665 110.799(2) ?
Fe1 O1 H1B . 38 110.8 ?
H1A O1 H1A 15_565 38 79.1 ?
H1A O1 H1A . 38 128.5 ?
H1A O1 H1A . 16_655 79.1 ?
H1A O1 H1A 15_565 16_655 128.5 ?
H1A O1 H1A 38 16_655 79.1 ?
H1A O1 H1A . 15_565 79.1 ?
H1A O1 H1B 38 2_665 116.2 ?
H1A O1 H1B . 2_665 41.4 ?
H1A O1 H1B 16_655 38 116.2 ?
H1A O1 H1B 16_655 15_565 41.4 ?
H1A O1 H1B . . 116.2 ?
H1A O1 H1B 16_655 2_665 41.4 ?
H1A O1 H1B . 15_565 116.2 ?
H1A O1 H1B . 38 41.4 ?
H1A O1 H1B 15_565 2_665 116.2 ?
H1A O1 H1B 15_565 38 41.4 ?
H1A O1 H1B 38 38 116.2 ?
H1A O1 H1B 38 15_565 41.4 ?
H1A O1 H1B 15_565 15_565 116.2 ?
H1B O1 H1A . 16_655 116.2 ?
H1B O1 H1A . 15_565 41.4 ?
H1B O1 H1A . 38 41.4 ?
H1B O1 H1B 15_565 38 138.4 ?
H1B O1 H1B 38 2_665 82.8 ?
H1B O1 H1B . 38 82.8 ?
H1B O1 H1B . 15_565 82.8 ?
H1B O1 H1B . 2_665 138.4 ?
H1B O1 H1B 15_565 2_665 82.8 ?
H2 O2 H2 7_665 10_656 111.0 ?
H2 O2 H2 . 10_656 111.0 ?
H2 O2 H2 . 7_665 111.0 ?
C2 O2 H2 . . 107.9 ?
C2 O2 H2 . 10_656 107.857(3) ?
C2 O2 H2 . 7_665 107.857(8) ?
O2 C2 H2A . . 109.5 ?
O2 C2 H2B . . 109.5 ?
O2 C2 H2C . . 109.5 ?
H2A C2 H2B . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 C1 45_664 1.953(17) ?
Pt1 C1 25_765 1.953(17) ?
Pt1 C1 21_656 1.953(17) ?
Pt1 C1 . 1.953(17) ?
Fe1 N1 . 2.155(18) ?
Fe1 N1 37_665 2.155(18) ?
Fe1 N1 25_665 2.155(18) ?
Fe1 N1 13 2.155(18) ?
Fe1 O1 25_665 2.15(2) ?
Fe1 O1 . 2.15(2) ?
N1 C1 . 1.15(2) ?
O1 H1A 16_655 0.8198 ?
O1 H1A 38 0.8198 ?
O1 H1A . 0.8198 ?
O1 H1A 15_565 0.8198 ?
O1 H1B 15_565 0.8579 ?
O1 H1B 2_665 0.8579 ?
O1 H1B 38 0.8579 ?
O1 H1B . 0.8579 ?
O2 H2 . 0.8565 ?
O2 H2 7_665 0.8565 ?
O2 H2 10_656 0.8565 ?
O2 C2 . 1.42(2) ?
C2 H2A . 0.9600 ?
C2 H2B . 0.9600 ?
C2 H2C . 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H1A O2 . 0.82 2.20 3.020(18) 174.5 yes

_cod_database_fobs_code 2244023
