Crystal structure of dichlorido-bis[2-(2,4-difluorophenyl)pyridine-κ 1N]platinum(II), C22H14Cl2F4N2Pt
Cheng, Chen-En-Ze; Zhang, Jian-Guo; Tan, Wei; Zou, Hao; Zeitschrift für Kristallographie - New Crystal Structures 238 (2023) 1233–1235; doi:10.1515/ncrs-2023-0422

data_8107711
_publ_section_title
;
 Crystal structure of dichlorido-bis[2-(2,4-difluorophenyl)pyridine-\k
 1N]platinum(II), C22H14Cl2F4N2Pt
;
_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1233
_journal_page_last               1235
_journal_paper_doi               10.1515/ncrs-2023-0422
_journal_volume                  238
_journal_year                    2023
_chemical_formula_moiety         'C22 H14 Cl2 F4 N2 Pt'
_chemical_formula_sum            'C22 H14 Cl2 F4 N2 Pt'
_chemical_formula_weight         648.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 98.552(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.858(9)
_cell_length_b                   14.876(8)
_cell_length_c                   17.125(9)
_cell_measurement_reflns_used    7175
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.204
_cell_measurement_theta_min      2.292
_cell_volume                     4247(4)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009) [1]'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009) [1]'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009) [2]'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009) [2]'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015) [3]'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018) [4]'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31284
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.894
_diffrn_reflns_theta_min         1.581
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.906
_exptl_absorpt_correction_T_max  0.9359
_exptl_absorpt_correction_T_min  0.5104
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0812 before and 0.0610 after correction.
The Ratio of minimum to maximum transmission is 0.9403.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.028
_exptl_crystal_description       cube
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.116
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         8484
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0268P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0778
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6411
_reflns_number_total             8484
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2023-0422_suppl_001.cif
_cod_data_source_block           1
_cod_database_code               8107711
_shelx_estimated_absorpt_t_max   0.682
_shelx_estimated_absorpt_t_min   0.608
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C19(H19), C21(H21), C22(H22), C24(H24), C27(H27),
  C28(H28), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35),
 C36(H36), C37(H37), C41(H41), C43(H43), C44(H44)
;
_shelx_res_checksum              5784
_shelx_hkl_checksum              82610
_olex2_submission_special_instructions 'No special instructions were received'