Crystal structure of chlorido-(5-nitro-2-phenylpyridine-κ2 N,C)-[(methylsulfinyl)methane-κ1 S]platinum(II), C13H13ClN2O3PtS
Zou, Hao; Tan, Wei; Zhang, Jian-Guo; Zeitschrift für Kristallographie - New Crystal Structures 238 (2023) 999–1000; doi:10.1515/ncrs-2023-0319

data_8107622
_publ_section_title
;
 Crystal structure of chlorido-(5-nitro-2-phenylpyridine-\k2
 N,C)-[(methylsulfinyl)methane-\k1 S]platinum(II), C13H13ClN2O3PtS
;
_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              999
_journal_page_last               1000
_journal_paper_doi               10.1515/ncrs-2023-0319
_journal_volume                  238
_journal_year                    2023
_chemical_formula_moiety         'C13 H13 Cl N2 O3 Pt S'
_chemical_formula_sum            'C13 H13 Cl N2 O3 Pt S'
_chemical_formula_weight         507.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 98.7810(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.9405(8)
_cell_length_b                   18.0744(18)
_cell_length_c                   21.513(2)
_cell_measurement_reflns_used    4791
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.519
_cell_measurement_theta_min      2.253
_cell_volume                     3051.4(5)
_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 1.000
_diffrn_measured_fraction_theta_max 0.917
_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  0.0464
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.917
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            11267
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.031
_diffrn_reflns_theta_min         1.916
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.518
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7135
_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            'yellowish orange'
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.211
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       0.00091(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3061
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0233
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0143P)^2^+0.9681P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0535
_refine_ls_wR_factor_ref         0.0556
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2646
_reflns_number_total             3061
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2023-0319_suppl_001.cif
_cod_data_source_block           0m
_cod_original_cell_volume        3051.3(5)
_cod_database_code               8107622
_shelx_estimated_absorpt_t_max   0.599
_shelx_estimated_absorpt_t_min   0.599
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13)
1.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C)
;
_shelx_res_checksum              53050
_shelx_hkl_checksum              49878
_olex2_submission_special_instructions 'No special instructions were received'