Light-driven coordination anions-directed regulation of chromism in three metal complexes assembled by cyano-equipped dithienylethene ligand
Han, Jing; Li, Qing; Yu, Zhong; Quan, Chun-yan; Liu, Xiang; Han, Jia-cai; Inorganica Chimica Acta 509 (2020) 119666–; doi:10.1016/j.ica.2020.119666

data_1564441
_publ_section_title
;
 Light-driven coordination anions-directed regulation of chromism in three
 metal complexes assembled by cyano-equipped dithienylethene ligand
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119666
_journal_paper_doi               10.1016/j.ica.2020.119666
_journal_volume                  509
_journal_year                    2020
_chemical_formula_sum            'C33 H24 F6 N2 O S2'
_chemical_formula_weight         642.66
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.43(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.26(2)
_cell_length_b                   13.972(15)
_cell_length_c                   10.816(13)
_cell_measurement_reflns_used    671
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.0038
_cell_measurement_theta_min      2.5795
_cell_volume                     3062(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  bruker-CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1378
_diffrn_reflns_av_sigmaI/netI    0.1851
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7338
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.240
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       0.0024(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         2697
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.2109
_refine_ls_R_factor_gt           0.1056
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0010P)^2^+7.2000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2381
_refine_ls_wR_factor_ref         0.2962
_reflns_number_gt                1095
_reflns_number_total             2697
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1.cif
_cod_data_source_block           4
_cod_original_cell_volume        3061(6)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1564441