Bisthienylethenes containing imidazole bridge unit and their Ir(III) complexes: influences of substituent groups on photochromism and luminescence
Cao, Deng-Ke; Gao, Tao-Bao; Gong, Dan-Ping; Ward, Michael D.; RSC Adv.  (2016) –; doi:10.1039/C6RA14555H

data_7225969
_publ_section_title
;
 Bisthienylethenes containing imidazole bridge unit and their Ir(III)
 complexes: influences of substituent groups on photochromism and
 luminescence
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA14555H
_journal_year                    2016
_chemical_formula_moiety         'C29 H36 N2 O S2, C2 H4 O2'
_chemical_formula_sum            'C31 H40 N2 O3 S2'
_chemical_formula_weight         552.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2016-03-14 deposited with the CCDC.
2016-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.4590(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1823(6)
_cell_length_b                   26.5152(14)
_cell_length_c                   11.5015(6)
_cell_measurement_reflns_used    3995
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.25
_cell_measurement_theta_min      2.27
_cell_volume                     3104.2(3)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17294
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.536
_exptl_absorpt_coefficient_mu    0.204
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'needle like'
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.057
_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     343
_refine_ls_number_reflns         5471
_refine_ls_number_restraints     189
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0597
_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^)+(0.1550P)^2^+0.7849P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2039
_refine_ls_wR_factor_ref         0.2209
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4135
_reflns_number_total             5471
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra14555h2.cif
_cod_data_source_block           1
_cod_database_code               7225969
_shelxl_version_number           2014/6
_shelx_res_checksum              22620
_shelx_hkl_checksum              90639