The crystal structure of catena-poly[diaqua-m2-dicyanido-κ2 C:N-dicyanido-κ1 C-bis(4-(pyridin-4-yl)benzaldehyde-κ1N)iron(II)-platinum(II), C28H22N6O4PtFe
Lu, Jitao; Wu, Xiaolin; Zhang, Youwei; Xiao, Yufang; Zeitschrift für Kristallographie - New Crystal Structures 238 (2023) 675–677; doi:10.1515/ncrs-2023-0145

data_8107528
_publ_section_title
;
 The crystal structure of catena-poly[diaqua-m2-dicyanido-\k2
 C:N-dicyanido-\k1
 C-bis(4-(pyridin-4-yl)benzaldehyde-\k1N)iron(II)-platinum(II),
 C28H22N6O4PtFe
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              675
_journal_page_last               677
_journal_paper_doi               10.1515/ncrs-2023-0145
_journal_volume                  238
_journal_year                    2023
_chemical_formula_moiety         'C28 H22 Fe N6 O4 Pt'
_chemical_formula_sum            'C28 H22 Fe N6 O4 Pt'
_chemical_formula_weight         757.45
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                70.266(19)
_cell_angle_beta                 81.258(14)
_cell_angle_gamma                78.728(11)
_cell_formula_units_Z            1
_cell_length_a                   7.9137(6)
_cell_length_b                   8.5766(13)
_cell_length_c                   10.970(3)
_cell_measurement_reflns_used    1865
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.019
_cell_measurement_theta_min      2.651
_cell_volume                     684.3(2)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXL (Sheldrick, 2018)'
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0916
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4074
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.008
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         3.147
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.681
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_description       block
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_exptl_transmission_factor_max   0.600
_exptl_transmission_factor_min   0.477
_refine_diff_density_max         0.869
_refine_diff_density_min         -1.230
_refine_diff_density_rms         0.182
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2395
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0408
_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^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0657
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2321
_reflns_number_total             2395
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2023-0145_suppl_001.cif
_cod_data_source_block           d
_cod_database_code               8107528
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.504
_shelx_estimated_absorpt_t_max   0.629
_shelx_res_checksum              26918
_shelx_hkl_checksum              24237