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_4344546
_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 H27 F2 N5 O Pt'
_chemical_formula_weight         742.68
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                95.274(3)
_cell_angle_beta                 100.098(3)
_cell_angle_gamma                113.620(3)
_cell_formula_units_Z            2
_cell_length_a                   11.104(3)
_cell_length_b                   11.535(3)
_cell_length_c                   13.956(4)
_cell_measurement_reflns_used    8194
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.26
_cell_measurement_theta_min      2.56
_cell_volume                     1586.2(8)
_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      123(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.877
_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  0.0125
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_laue_measured_fraction_full 0.989
_diffrn_reflns_laue_measured_fraction_max 0.877
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10339
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.877
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.411
_diffrn_reflns_theta_min         1.959
_exptl_absorpt_coefficient_mu    4.468
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_refine_diff_density_max         2.684
_refine_diff_density_min         -1.129
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         7686
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0226
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0345P)^2^+1.0188P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0572
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7270
_reflns_number_total             7686
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02595_si_002.cif
_cod_data_source_block           3
_cod_original_cell_volume        1586.0(7)
_cod_database_code               4344546
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.401
_shelx_estimated_absorpt_t_max   0.554
_shelx_res_checksum              61892
_shelx_hkl_checksum              28783
_platon_squeeze_void_probe_radius 1.20