Heteroleptic Complexes of Cyclometalated Platinum with Triarylformazanate Ligands.
Kabir, Evanta; Wu, Chia-Hua; Wu, Judy I-Chia; Teets, Thomas S.; Inorganic chemistry 55 (2016) 956–963; doi:10.1021/acs.inorgchem.5b02595

data_4344544
_publ_section_title
;
 Heteroleptic Complexes of Cyclometalated Platinum with Triarylformazanate
 Ligands.
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              956
_journal_page_last               963
_journal_paper_doi               10.1021/acs.inorgchem.5b02595
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C33.38 H29.75 Cl0.75 N5 O Pt'
_chemical_formula_weight         738.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90.2117(12)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.2681(11)
_cell_length_b                   23.2426(15)
_cell_length_c                   17.6927(12)
_cell_measurement_reflns_used    9821
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      31.06
_cell_measurement_theta_min      2.46
_cell_volume                     6278.6(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.820
_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  0.0137
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_laue_measured_fraction_full 0.995
_diffrn_reflns_laue_measured_fraction_max 0.820
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            47399
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.820
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.506
_diffrn_reflns_theta_min         1.334
_exptl_absorpt_coefficient_mu    4.567
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.5168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_description       block
_exptl_crystal_F_000             2910
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         3.054
_refine_diff_density_min         -2.447
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     781
_refine_ls_number_reflns         17145
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0289P)^2^+39.5444P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.1010
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13872
_reflns_number_total             17145
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02595_si_002.cif
_cod_data_source_block           1
_cod_database_code               4344544
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.341
_shelx_estimated_absorpt_t_max   0.658
_shelx_res_checksum              73167
_shelx_hkl_checksum              98866