Crystal structure of poly[[diaquatetra-μ~2~-cyanido-iron(II)platinum(II)] acetone disolvate]
Kuzevanova, Iryna S.; Naumova, Dina D.; Terebilenko, Kateryna V.; Shova, Sergiu; Gural'skiy, Il'ya A.; Acta Crystallographica Section E 75 (2019) 1536–1539; doi:10.1107/S2056989019012945

data_2243109
_publ_section_title
;
 Crystal structure of
 poly[[diaquatetra-\m~2~-cyanido-iron(II)platinum(II)] acetone disolvate]
;
_journal_coeditor_code           TX2013
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1536
_journal_page_last               1539
_journal_paper_doi               10.1107/S2056989019012945
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Fe Pt (C N)4 (H2 O)2], 2C3 H6 O'
_chemical_formula_moiety         'C4 H4 Fe N4 O2 Pt, 2(C3 H6 O1)'
_chemical_formula_sum            'C10 H16 Fe N4 O4 Pt'
_chemical_formula_weight         507.21
_chemical_name_systematic
;
Poly[[diaquatetra-\m~2~-cyanido-iron(II)platinum(II)]
acetone disolvate]
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           123
_space_group_name_Hall           '-P 4 2'
_space_group_name_H-M_alt        'P 4/m m m'
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   7.4802(4)
_cell_length_b                   7.4802(4)
_cell_length_c                   7.9725(11)
_cell_measurement_reflns_used    664
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      28.5070
_cell_measurement_theta_min      2.5290
_cell_volume                     446.09(7)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2015)
;
_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      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0797
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1126
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.992
_diffrn_reflns_theta_min         2.555
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    8.658
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2015)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.888
_exptl_crystal_description       plate
_exptl_crystal_F_000             240
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.251
_refine_diff_density_min         -1.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         361
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0247
_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^)+(0.0197P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0451
_refine_ls_wR_factor_ref         0.0455
_reflns_number_gt                359
_reflns_number_total             361
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tx2013sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        446.09(8)
_cod_database_code               2243109
_shelx_estimated_absorpt_t_min   0.671
_shelx_estimated_absorpt_t_max   0.846