Blue Phosphorescent <i>trans</i>-N-Heterocyclic Carbene Platinum Acetylides: Dependence on Energy Gap and Conformation.
Bullock, James D.; Valandro, Silvano R.; Sulicz, Amanda N.; Zeman, 4th, Charles J; Abboud, Khalil A.; Schanze, Kirk S.; The journal of physical chemistry. A 123 (2019) 9069–9078; doi:10.1021/acs.jpca.9b07079

data_1552731
_publ_section_title
;
 Blue Phosphorescent <i>trans</i>-N-Heterocyclic Carbene Platinum
 Acetylides: Dependence on Energy Gap and Conformation.
;
_journal_issue                   42
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              9069
_journal_page_last               9078
_journal_paper_doi               10.1021/acs.jpca.9b07079
_journal_volume                  123
_journal_year                    2019
_chemical_formula_sum            'C30 H44 Cl2 N4 Pt'
_chemical_formula_weight         726.68
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 117.997(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.9644(15)
_cell_length_b                   8.6246(9)
_cell_length_c                   14.0947(15)
_cell_measurement_reflns_used    9700
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     1498.9(3)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker Apex2 SAINT (Bruker, 2014)'
_computing_molecular_graphics    'XP in SHELXTL-plus, Bruker 2014'
_computing_publication_material  'SHELXL2014/7, Sheldrick, G. M. 2014'
_computing_structure_refinement  'SHELXL2014/7, Sheldrick G. M. 2014'
_computing_structure_solution    'SHELXL2014/7, Sheldrick G. M. 2014'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_av_unetI/netI     0.0085
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            53153
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        27.500
_diffrn_reflns_theta_max         30.509
_diffrn_reflns_theta_min         1.652
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.885
_exptl_absorpt_correction_T_max  0.8225
_exptl_absorpt_correction_T_min  0.4679
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'based on measured indexed crystal faces, Bruker SHELXTL2014 (Sheldrick, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_description       plate
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.068
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         4577
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0164
_refine_ls_R_factor_gt           0.0120
_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^)+(0.0183P)^2^+0.4932P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0318
_refine_ls_wR_factor_ref         0.0335
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3778
_reflns_number_total             4577
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp9b07079_si_003.cif
_cod_data_source_block           dave1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1552731
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.245
_shelx_estimated_absorpt_t_max   0.732
_shelx_res_checksum              84943
_shelx_hkl_checksum              26004