Critical Role of Anions in Platinum(II) Precursors upon the Structural Motifs of Six-Membered Cycloplatinated <i>N</i>,<i>N</i>',<i>N</i>″-Triarylguanidines.
Mishra, Vishwesh; Thirupathi, Natesan; ACS omega 3 (2018) 6075–6090; doi:10.1021/acsomega.8b00782

data_4516048
_publ_section_title
;
 Critical Role of Anions in Platinum(II) Precursors upon the Structural
 Motifs of Six-Membered Cycloplatinated
 <i>N</i>,<i>N</i>',<i>N</i>&#x2033;-Triarylguanidines.
;
_journal_issue                   6
_journal_name_full               'ACS omega'
_journal_page_first              6075
_journal_page_last               6090
_journal_paper_doi               10.1021/acsomega.8b00782
_journal_volume                  3
_journal_year                    2018
_chemical_formula_moiety         'C44 H44 Cl2 N6 Pt2'
_chemical_formula_sum            'C44 H44 Cl2 N6 Pt2'
_chemical_formula_weight         1117.93
_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
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_cell_angle_alpha                90
_cell_angle_beta                 98.915(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.7792(3)
_cell_length_b                   18.2967(5)
_cell_length_c                   11.3037(3)
_cell_measurement_reflns_used    10672
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.1420
_cell_measurement_theta_min      3.7140
_cell_volume                     1998.10(10)
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_molecular_graphics    Olex2
_computing_publication_material  'WINGX 2014'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-2016 (Sheldrick, 2016)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 15.9853
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            26329
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         3.397
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    7.167
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31551
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rhombic
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.005
_refine_diff_density_max         1.173
_refine_diff_density_min         -0.868
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         4074
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.310
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0313P)^2^+7.3015P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0878
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3697
_reflns_number_total             4074
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao8b00782_si_002.cif
_cod_data_source_block           Complex-10
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4516048
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.870
_shelx_estimated_absorpt_t_max   0.965
_exptl_absorpt_special_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_shelx_res_checksum              16779
_shelx_hkl_checksum              39008