#------------------------------------------------------------------------------
#$Date: 2019-09-28 07:11:46 +0300 (Sat, 28 Sep 2019) $
#$Revision: 218908 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/31/2243109.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_2243109
loop_
_publ_author_name
'Kuzevanova, Iryna S.'
'Naumova, Dina D.'
'Terebilenko, Kateryna V.'
'Shova, Sergiu'
'Gural'skiy, Il'ya A.'
_publ_section_title
;
 Crystal structure of
 poly[[diaquatetra-μ₂-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-μ₂-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
;
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      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       'ω 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/[σ²(Fo²)+(0.0197P)²] where P=(Fo²+2Fc²)/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 > 2σ(I)'
_cod_data_source_file            tx2013sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        446.09(8)
_cod_database_code               2243109
_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   0.671
_shelx_estimated_absorpt_t_max   0.846
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, z'
'-y, -x, z'
'y, x, z'
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 0.500000 0.500000 0.500000 0.01400(17) Uani d 1 . .
Fe Fe1 0.000000 0.000000 0.500000 0.0104(4) Uani d 1 . .
O O1 0.000000 0.000000 0.2329(8) 0.0276(16) Uani d 1 . .
H H1A 0.105309 0.000432 0.196819 0.041 Uiso d 0.25 . .
H H1B -0.043425 0.098216 0.196839 0.041 Uiso d 0.125 . .
C C1 0.3116(6) 0.3116(6) 0.500000 0.0186(15) Uani d 1 . .
N N1 0.2040(5) 0.2040(5) 0.500000 0.0210(13) Uani d 1 . .
C C3 0.475(9) 0.036(8) 0.1546(18) 0.08(2) Uani d 0.25 A -1
H H3A 0.473348 0.162844 0.175407 0.114 Uiso calc 0.25 A -1
H H3B 0.531096 -0.023709 0.246770 0.114 Uiso calc 0.25 A -1
H H3C 0.354004 -0.005924 0.142949 0.114 Uiso calc 0.25 A -1
O O2 0.7276(18) 0.043(3) 0.000000 0.055(5) Uani d 0.25 A 1
C C2 0.574(2) 0.000000 0.000000 0.055(5) Uani d 0.5 . .
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
C1 Pt1 C1 9_666 11_566 90.0
C1 Pt1 C1 11_566 . 90.0
C1 Pt1 C1 9_666 . 180.0
C1 Pt1 C1 9_666 3_655 90.0
C1 Pt1 C1 3_655 . 90.0
C1 Pt1 C1 11_566 3_655 180.0
O1 Fe1 O1 . 9_556 180.0
O1 Fe1 N1 . . 90.0
O1 Fe1 N1 . 11_556 90.0
O1 Fe1 N1 9_556 3 90.0
O1 Fe1 N1 9_556 . 90.0
O1 Fe1 N1 . 3 90.0
O1 Fe1 N1 . 9_556 90.0
O1 Fe1 N1 9_556 9_556 90.0
O1 Fe1 N1 9_556 11_556 90.0
N1 Fe1 N1 9_556 11_556 90.0
N1 Fe1 N1 . 11_556 90.0
N1 Fe1 N1 9_556 3 90.0
N1 Fe1 N1 . 9_556 180.0
N1 Fe1 N1 . 3 90.0
N1 Fe1 N1 11_556 3 180.0
N1 C1 Pt1 . . 180.0
C1 N1 Fe1 . . 180.0
O2 O2 C2 13 . 74.4(12)
O2 C2 C3 13 . 123(2)
O2 C2 C3 . . 116(2)
O2 C2 O2 . 13 31(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Pt1 C1 9_666 1.993(6)
Pt1 C1 . 1.993(6)
Pt1 C1 11_566 1.993(6)
Pt1 C1 3_655 1.993(6)
Fe1 O1 9_556 2.130(6)
Fe1 O1 . 2.130(6)
Fe1 N1 9_556 2.158(5)
Fe1 N1 3 2.158(5)
Fe1 N1 11_556 2.158(5)
Fe1 N1 . 2.158(5)
C1 N1 . 1.138(8)
C3 C2 . 1.46(4)
O2 O2 13 0.64(5)
O2 C2 . 1.19(2)
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 2_655 0.84 2.03 2.775(11) 147.3 yes
O1 H1A O2 5_655 0.84 2.03 2.775(11) 147.5 yes
O1 H1B O2 8_565 0.85 2.04 2.775(11) 144.0 yes
O1 H1B O2 4_565 0.85 2.14 2.775(11) 131.0 yes
