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_7039172
_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         'C43 H30 Br F4 Ir N4 O S2, 3(C H4 O)'
_chemical_formula_sum            'C46 H42 Br F4 Ir N4 O4 S2'
_chemical_formula_weight         1127.06
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                68.852(4)
_cell_angle_beta                 79.949(5)
_cell_angle_gamma                75.800(5)
_cell_formula_units_Z            2
_cell_length_a                   11.976(4)
_cell_length_b                   14.503(5)
_cell_length_c                   14.914(5)
_cell_measurement_reflns_used    7252
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.98
_cell_measurement_theta_min      2.40
_cell_volume                     2331.5(14)
_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 0.974
_diffrn_measured_fraction_theta_max 0.975
_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  0.0337
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17431
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.536
_exptl_absorpt_coefficient_mu    3.872
_exptl_absorpt_correction_T_max  0.559
_exptl_absorpt_correction_T_min  0.438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocky
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.507
_refine_diff_density_min         -1.031
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         8936
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0300P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0731
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7720
_reflns_number_total             8936
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt01175f2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7039172--7039173.cif.'
_cod_original_cell_volume        2331.5(13)
_cod_database_code               7039172
_shelxl_version_number           2014/6
_shelx_res_checksum              25228