Phosphorescent platinum(ii) complexes based on spiro linkage-containing ligands
Liu, Guojun; Liang, Feng; Zhao, Yue; Hu, Hailiang; Fan, Jian; Liao, Liang-Sheng; Journal of Materials Chemistry C 5 (2017) 1944–; doi:10.1039/C6TC04312G

data_7236445
_publ_section_title
;
 Phosphorescent platinum(ii) complexes based on spiro linkage-containing
 ligands
;
_journal_issue                   8
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              1944
_journal_paper_doi               10.1039/C6TC04312G
_journal_volume                  5
_journal_year                    2017
_chemical_formula_sum            'C41 H43 N3 O2 Pt'
_chemical_formula_weight         804.87
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           Monoclinic'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-08-04 deposited with the CCDC.
2017-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 106.8190(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.3531(8)
_cell_length_b                   26.4522(15)
_cell_length_c                   20.1764(12)
_cell_measurement_reflns_used    7712
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.63
_cell_measurement_theta_min      2.54
_cell_volume                     7332.7(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 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0624
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            47538
_diffrn_reflns_theta_full        27.67
_diffrn_reflns_theta_max         27.67
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    3.865
_exptl_absorpt_correction_T_max  0.4835
_exptl_absorpt_correction_T_min  0.4218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3232
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.326
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     868
_refine_ls_number_reflns         17025
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0411P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0917
_reflns_number_gt                11053
_reflns_number_total             17025
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6tc04312g2.cif
_cod_data_source_block           1_sqd
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7236445
_platon_squeeze_void_probe_radius 1.20