Experimental and Theoretical Investigation for the Level of Conjugation in Carbazole-Based Precursors and Their Mono-, Di-, and Polynuclear Pt(II) Complexes.
Al-Balushi, Rayya A; Haque, Ashanul; Jayapal, Maharaja; Al-Suti, Mohammed K; Husband, John; Khan, Muhammad S.; Koentjoro, Olivia F.; Molloy, Kieran C.; Skelton, Jonathan M.; Raithby, Paul R.; Inorganic chemistry 55 (2016) 6465–6480; doi:10.1021/acs.inorgchem.6b00523

data_4347723
_publ_section_title
;
 Experimental and Theoretical Investigation for the Level of Conjugation
 in Carbazole-Based Precursors and Their Mono-, Di-, and Polynuclear
 Pt(II) Complexes.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6465
_journal_page_last               6480
_journal_paper_doi               10.1021/acs.inorgchem.6b00523
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C52 H77 N P4 Pt2, C H4 O'
_chemical_formula_sum            'C53 H81 N O P4 Pt2'
_chemical_formula_weight         1262.24
_chemical_name_common            h04prr13
_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
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 92.0580(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.0064(3)
_cell_length_b                   8.32680(10)
_cell_length_c                   30.8889(4)
_cell_measurement_reflns_used    11727
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.373
_cell_measurement_theta_min      2.91
_cell_volume                     5399.48(12)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Enraf Nonius Kappa CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.0758
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            18102
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         3.579
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.330
_exptl_absorpt_correction_T_max  0.7764
_exptl_absorpt_correction_T_min  0.2977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Semi empirical (Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2520
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.298
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         9838
_refine_ls_number_restraints     533
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0529
_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^)+(0.0412P)^2^+35.2938P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1189
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6979
_reflns_number_total             9838
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00523_si_001.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4347723
_shelx_estimated_absorpt_t_min   0.298
_shelx_estimated_absorpt_t_max   0.776
_shelxl_version_number           2013-4
_shelx_res_checksum              46103
_shelx_hkl_checksum              93155