Hemilability and structural considerations in complexes of platinum(II) comprising bis(diphenylphosphanyl)methane monoxide, monosulfide, and monoselenide
Faller, Jack; Parr, Jonathan; Acta Crystallographica Section C Structural Chemistry 79 (2023) –; doi:10.1107/S2053229623007325

data_2022847
_publ_section_title
;
 Hemilability and structural considerations in complexes of platinum(II)
 comprising bis(diphenylphosphanyl)methane monoxide, monosulfide, and
 monoselenide
;
_journal_coeditor_code           QF3061
_journal_issue                   9
_journal_name_full
'Acta Crystallographica Section C Structural Chemistry'
_journal_paper_doi               10.1107/S2053229623007325
_journal_volume                  79
_journal_year                    2023
_chemical_absolute_configuration rmad
_chemical_formula_iupac
'[Pt (C14 H16 N1) (C25 H22 P2 S)] [Sb F6], C H2 Cl2'
_chemical_formula_moiety         'C39 H38 N P2 Pt S +, F6 Sb -, C H2 Cl2'
_chemical_formula_sum            'C40 H40 Cl2 F6 N P2 Pt S Sb'
_chemical_formula_weight         1130.50
_chemical_name_systematic
;{(<i>R</i>)-1-[1-(Dimethylamino)ethyl]napthyl-\k^2^<i>N</i>,<i>C</i>^2^}[(diphenylphosphanylmethyl)diphenylphosphine
sulfide-\k^2^<i>P</i>,<i>S</i>]platinum(II) hexafluoridoantimonate
dichloromethane monosolvate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9774(8)
_cell_length_b                   18.3039(11)
_cell_length_c                   18.2877(11)
_cell_measurement_reflns_used    27018
_cell_measurement_temperature    223.1
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.1
_cell_volume                     4344.0(5)
_computing_cell_refinement
;
PROCESS-AUTO (Rigaku, 1998)
;
_computing_data_collection
;
PROCESS-AUTO (Rigaku, 1998)
;
_computing_data_reduction
;
<i>CrystalStructure</i> (Rigaku and Rigaku Americas, 2010)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
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OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
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;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>, 1994)
;
_diffrn_ambient_temperature      223.10
_diffrn_detector_area_resol_mean 6.85
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_unetI/netI     0.0869
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30288
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.140
_exptl_absorpt_coefficient_mu    4.138
_exptl_absorpt_correction_T_max  0.666
_exptl_absorpt_correction_T_min  0.507
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(DIFABS; Jacobson, 1998)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.309
_refine_diff_density_min         -0.616
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 2448 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   0.011(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         9922
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0544
_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^)+(0.0394P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.1050
_reflns_number_gt                7617
_reflns_number_total             9922
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qf3061sup1.cif
_cod_data_source_block           I
_cod_database_code               2022847
_shelx_estimated_absorpt_t_min   0.595
_shelx_estimated_absorpt_t_max   0.682
_shelx_hkl_checksum              43261
_shelx_res_checksum              62703
_shelx_fab_checksum              20607
_cod_database_fobs_code 2022847