Platinum Complexes from C-H Activation of Sterically Hindered [C^N] Donor Benzothiophene Imine Ligands: Synthesis and Photophysical Properties.
Anderson, Craig M.; Coffey, Belle; Morales, Leslie; Greenberg, Matthew W.; Norman, Matthew; Weinstein, Michael; Brown, Garrett; Tanski, Joseph M.; ACS omega 5 (2020) 26855–26863; doi:10.1021/acsomega.0c03993

data_4518131
_publ_contact_author             'Craig Anderson'
_publ_section_title
;
 Platinum Complexes from C-H Activation of Sterically Hindered [C^N] Donor
 Benzothiophene Imine Ligands: Synthesis and Photophysical Properties.
;
_journal_issue                   41
_journal_name_full               'ACS omega'
_journal_page_first              26855
_journal_page_last               26863
_journal_paper_doi               10.1021/acsomega.0c03993
_journal_volume                  5
_journal_year                    2020
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C42 H32 N2 Pt S2'
_chemical_formula_sum            'C42 H32 N2 Pt S2'
_chemical_formula_weight         823.91
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_cell_setting           triclinic
_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                93.1090(10)
_cell_angle_beta                 92.7120(10)
_cell_angle_gamma                91.7800(10)
_cell_formula_units_Z            2
_cell_length_a                   9.9179(3)
_cell_length_b                   11.9722(3)
_cell_length_c                   13.8685(4)
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      31.91
_cell_measurement_theta_min      2.19
_cell_volume                     1641.53(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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.924
_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  0.0178
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28208
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         32.20
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    4.436
_exptl_absorpt_correction_T_max  0.8425
_exptl_absorpt_correction_T_min  0.3698
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.956
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881, 9865 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.020(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     852
_refine_ls_number_reflns         20560
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0440P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0760
_reflns_number_gt                18977
_reflns_number_total             20560
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ao0c03993_si_002.cif
_cod_data_source_block           ca1615pt
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 4518131.cif.
;
_cod_original_sg_symbol_Hall     P1
_cod_original_sg_symbol_H-M      P1
_cod_database_code               4518131