A viologen-based coordination polymer exhibiting high sensitivity towards various light sources
Li, Wen-Bo; Yao, Qing-Xia; Sun, Li; Yang, Xiao-Dong; Guo, Rui-Yun; Zhang, Jie; CrystEngComm 19 (2017) 722–; doi:10.1039/C6CE02496C

data_7227297
_publ_section_title
;
 A viologen-based coordination polymer exhibiting high sensitivity towards
 various light sources
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              722
_journal_paper_doi               10.1039/C6CE02496C
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety         'C28 H22 Cd N2 O9'
_chemical_formula_sum            'C28 H22 Cd N2 O9'
_chemical_formula_weight         642.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-11-30 deposited with the CCDC.
2016-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.107(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.1144(14)
_cell_length_b                   16.2849(12)
_cell_length_c                   9.1786(7)
_cell_measurement_reflns_used    1996
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.4236
_cell_measurement_theta_min      2.8564
_cell_volume                     2445.0(3)
_computing_cell_refinement       'CrysAlisPro Version 1.171.35.19'
_computing_data_collection       'CrysAlisPro Version 1.171.35.19'
_computing_data_reduction        'CrysAlisPro Version 1.171.35.19'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4170
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_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  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5320
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    0.957
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81057
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         3465
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0479P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0935
_reflns_number_gt                2936
_reflns_number_total             3465
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce02496c2.cif
_cod_data_source_block           1Y-i
_cod_depositor_comments
'Adding full bibliography for 7227296--7227297.cif.'
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7227297