Bisthienylethene Th2im and its complex (Th2imH)2[ReCl6]: crystalline-phase photochromism, and photochemical regulation of luminescence and magnetic properties.
Gong, Dan-Ping; Chen, Jun-Feng; Zhao, Yue; Cao, Deng-Ke; Dalton transactions (Cambridge, England : 2003) 45 (2016) 3443–3449; doi:10.1039/c5dt04678e

data_7037910
_publ_section_title
;
 Bisthienylethene Th2im and its complex (Th2imH)2[ReCl6]:
 crystalline-phase photochromism, and photochemical regulation of
 luminescence and magnetic properties.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3443
_journal_page_last               3449
_journal_paper_doi               10.1039/c5dt04678e
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C15 H16 N2 S2'
_chemical_formula_weight         288.42
_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
;
2015-12-22 deposited with the CCDC.
2016-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                98.037(6)
_cell_angle_beta                 91.768(6)
_cell_angle_gamma                101.969(4)
_cell_formula_units_Z            4
_cell_length_a                   9.674(4)
_cell_length_b                   12.171(5)
_cell_length_c                   13.450(5)
_cell_measurement_reflns_used    1710
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.977
_cell_measurement_theta_min      2.459
_cell_volume                     1531.1(11)
_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 0.992
_diffrn_measured_fraction_theta_max 0.982
_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  0.0333
_diffrn_reflns_av_unetI/netI     0.0876
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10245
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.514
_diffrn_reflns_theta_min         1.532
_exptl_absorpt_coefficient_mu    0.336
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            colorles
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocky
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6918
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1378
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0732P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1522
_refine_ls_wR_factor_ref         0.1802
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3512
_reflns_number_total             6918
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt04678e2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7037910--7037911.cif.'
_cod_original_cell_volume        1531.0(10)
_cod_database_code               7037910
_shelxl_version_number           2014/6
_shelx_res_checksum              1024