Phosphorescent platinum(ii) alkynyls end-capped with benzothiazole units.
Lara, Rebeca; Lalinde, Elena; Moreno, M. Teresa; Dalton transactions (Cambridge, England : 2003) 46 (2017) 4628–4641; doi:10.1039/c7dt00029d

data_7042467
_publ_section_title
;
 Phosphorescent platinum(ii) alkynyls end-capped with benzothiazole units.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4628
_journal_page_last               4641
_journal_paper_doi               10.1039/c7dt00029d
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C42.67 H47.33 Cl1.33 N2 P2 Pt S2'
_chemical_formula_sum            'C42.67 H47.33 Cl1.33 N2 P2 Pt S2'
_chemical_formula_weight         956.57
_space_group_IT_number           2
_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
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2016-12-12T13:50:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2017-01-03 deposited with the CCDC.
2017-03-13 downloaded from the CCDC.
;
_cell_angle_alpha                98.6030(10)
_cell_angle_beta                 103.088(2)
_cell_angle_gamma                96.530(2)
_cell_formula_units_Z            3
_cell_length_a                   9.3890(2)
_cell_length_b                   18.2765(7)
_cell_length_c                   19.0399(7)
_cell_measurement_reflns_used    4290
_cell_measurement_temperature    173.0(10)
_cell_measurement_theta_max      25.681
_cell_measurement_theta_min      2.254
_cell_measurement_wavelength     0.71073
_cell_volume                     3109.36(18)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173.0(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_UB_11      -0.016319
_diffrn_orient_matrix_UB_12      -0.035172
_diffrn_orient_matrix_UB_13      -0.047652
_diffrn_orient_matrix_UB_21      0.018037
_diffrn_orient_matrix_UB_22      0.043413
_diffrn_orient_matrix_UB_23      -0.024845
_diffrn_orient_matrix_UB_31      0.107949
_diffrn_orient_matrix_UB_32      -0.003773
_diffrn_orient_matrix_UB_33      0.010877
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            45192
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.254
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.681
_exptl_absorpt_correction_T_max  0.2597
_exptl_absorpt_correction_T_min  0.2082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1440
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.811
_refine_diff_density_min         -2.07
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     705
_refine_ls_number_reflns         11781
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.04
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0643P)^2^+1.5896P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1064
_reflns_Friedel_coverage         0
_reflns_number_gt                9526
_reflns_number_total             11781
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00029d2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7042467--7042468.cif.'
_cod_database_code               7042467
_shelx_estimated_absorpt_t_min   0.321
_shelx_estimated_absorpt_t_max   0.608