The photochromism of a coordination polymer constructed by Cd(II) and the mono-substituted viologen ligand 1-(3,5-dicarboxylbenzyl)-4,4′-bipyridinium bromide
Yang, Yan; Zhou, Xiao-Jie; Zhao, Ning; He, Yuan-Chun; Zhang, Gai; Yang, Jing-Jing; Inorganica Chimica Acta 502 (2020) 119292–; doi:10.1016/j.ica.2019.119292

data_1565470
_publ_section_title
;
 The photochromism of a coordination polymer constructed by Cd(II) and the
 mono-substituted viologen ligand
 1-(3,5-dicarboxylbenzyl)-4,4&#x2032;-bipyridinium bromide
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119292
_journal_paper_doi               10.1016/j.ica.2019.119292
_journal_volume                  502
_journal_year                    2020
_chemical_formula_moiety         'C19 H15 Br Cd N2 O5,4H2O'
_chemical_formula_sum            'C19 H23 Br Cd N2 O9'
_chemical_formula_weight         615.70
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 92.620(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0743(4)
_cell_length_b                   25.3923(10)
_cell_length_c                   8.5537(4)
_cell_measurement_reflns_used    3087
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1352
_cell_measurement_theta_min      3.1368
_cell_volume                     2185.83(16)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_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  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8334
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    2.881
_exptl_absorpt_correction_T_max  0.5965
_exptl_absorpt_correction_T_min  0.3637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.784
_refine_diff_density_min         -1.747
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         3993
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0831P)^2^+7.7540P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1558
_refine_ls_wR_factor_ref         0.1690
_reflns_number_gt                3183
_reflns_number_total             3993
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ICA-2020-502-119292.cif
_cod_data_source_block           Compound-1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1565470