Triphenylethylene-based biimidazoles showing preferable detection of explosives and their rhenium complexes undergoing chiral and cis‒trans transformations
Tao, Tao; Gan, Yitao; Zhao, Yunxia; Yu, Jianghua; Huang, Qiong; Yang, Zhen; Chen, Mindong; Huang, Wei; Journal of Materials Chemistry C 7 (2019) 3765–; doi:10.1039/C8TC05583A

data_7237550
_publ_section_title
;
 Triphenylethylene-based biimidazoles showing preferable detection of
 explosives and their rhenium complexes undergoing chiral and cis--trans
 transformations
;
_journal_issue                   13
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              3765
_journal_paper_doi               10.1039/C8TC05583A
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C57 H48 Cl7 N4 O3 Re'
_chemical_formula_sum            'C57 H48 Cl7 N4 O3 Re'
_chemical_formula_weight         1271.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2018-07-28 deposited with the CCDC.	2019-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.7170(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.9354(12)
_cell_length_b                   10.9203(6)
_cell_length_c                   20.9330(12)
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.572
_cell_measurement_theta_min      2.321
_cell_volume                     5581.3(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19232
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         2.345
_exptl_absorpt_coefficient_mu    2.559
_exptl_absorpt_correction_T_max  0.821
_exptl_absorpt_correction_T_min  0.784
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.827
_refine_diff_density_min         -1.070
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         4880
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0315
_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^)+(0.0349P)^2^+22.4306P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0823
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4372
_reflns_number_total             4880
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc05583a2.cif
_cod_data_source_block           Re1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'Not Measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7237550
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.784
_shelx_estimated_absorpt_t_max   0.821
_shelxl_version_number           2014-3
_shelx_res_checksum              76078
_shelx_hkl_checksum              3150