Heteroleptic Ir(iii) and Pt(ii) complexes based on 2-(2,4-difluorophenyl)-pyridine and bisthienylethene BrLH: the influence of the metal center on structures, luminescence and photochromism.
Gong, Dan-Ping; Cao, Deng-Ke; Dalton transactions (Cambridge, England : 2003) 45 (2016) 9328–9335; doi:10.1039/c6dt01175f

data_7039173
_publ_section_title
;
 Heteroleptic Ir(iii) and Pt(ii) complexes based on
 2-(2,4-difluorophenyl)-pyridine and bisthienylethene BrLH: the influence
 of the metal center on structures, luminescence and photochromism.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9328
_journal_page_last               9335
_journal_paper_doi               10.1039/c6dt01175f
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C32 H24 Br F2 N3 O Pt S2, C H4 O'
_chemical_formula_sum            'C33 H28 Br F2 N3 O2 Pt S2'
_chemical_formula_weight         875.70
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2016-03-21 deposited with the CCDC.
2016-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.7110(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.7488(14)
_cell_length_b                   15.1208(11)
_cell_length_c                   12.4253(9)
_cell_measurement_reflns_used    4974
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.46
_cell_measurement_theta_min      2.22
_cell_volume                     3373.8(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruke Smart Aepex CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_av_unetI/netI     0.0835
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19822
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.761
_exptl_absorpt_coefficient_mu    5.512
_exptl_absorpt_correction_T_max  0.643
_exptl_absorpt_correction_T_min  0.277
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lamellar
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.535
_refine_diff_density_min         -1.405
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6614
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0501
_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^)+(0.0653P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1359
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4788
_reflns_number_total             6614
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt01175f2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7039172--7039173.cif.'
_cod_database_code               7039173
_shelxl_version_number           2014/6
_shelx_res_checksum              57819