Synthesis and Photochromic Studies of Dithienylethene-Containing Cyclometalated Alkynylplatinum(II) 1,3-Bis(N-alkylbenzimidazol-2'-yl)benzene Complexes.
Chan, Michael Ho-Yeung; Wong, Hok-Lai; Yam, Vivian Wing-Wah; Inorganic chemistry 55 (2016) 5570–5577; doi:10.1021/acs.inorgchem.6b00619

data_4347798
_publ_section_title
;
 Synthesis and Photochromic Studies of Dithienylethene-Containing
 Cyclometalated Alkynylplatinum(II)
 1,3-Bis(N-alkylbenzimidazol-2'-yl)benzene Complexes.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5570
_journal_page_last               5577
_journal_paper_doi               10.1021/acs.inorgchem.6b00619
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C46 H44 N4 Pt S3'
_chemical_formula_sum            'C46 H44 N4 Pt S3'
_chemical_formula_weight         944.12
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.576(3)
_cell_angle_beta                 78.466(3)
_cell_angle_gamma                77.561(3)
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_cell_length_a                   13.310(3)
_cell_length_b                   17.748(4)
_cell_length_c                   19.448(4)
_cell_measurement_reflns_used    23526
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.56
_cell_volume                     4189.7(16)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_publication_material  'SHELXL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\w & \t scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0266
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_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23526
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.56
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.536
_exptl_absorpt_correction_T_max  0.9655
_exptl_absorpt_correction_T_min  0.2709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.50
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_refine_diff_density_rms         0.080
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_parameters     1022
_refine_ls_number_reflns         14492
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0338
_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^)+(0.0398P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0751
_refine_ls_wR_factor_ref         0.0831
_reflns_number_gt                10481
_reflns_number_total             14492
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic6b00619_si_001.cif
_cod_data_source_block           wt2455w-shelxl
_cod_original_cell_volume        4189.6(14)
_cod_database_code               4347798
_publcif_datablock.id            {2f494956-7b14-4e45-bc33-3cda3557717d}