A series of novel Cadmium(II) coordination polymers with photoluminescence and ferroelectric properties based on zwitterionic ligand
Zhang, Jun; Su, Jian; Zhao, Meng; Xie, Wenjie; Jin, Jie; Xie, Fazhi; Song, Xiaojie; Zhang, Sheng-Yi; Wu, Jieying; Tian, Yupeng; New J. Chem. 41 (2017) 9152–9158; doi:10.1039/C7NJ00524E

data_7056426
_publ_section_title
;
 A series of novel Cadmium(II) coordination polymers with
 photoluminescence and ferroelectric properties based on zwitterionic
 ligand
;
_journal_issue                   17
_journal_name_full               'New J. Chem.'
_journal_page_first              9152
_journal_page_last               9158
_journal_paper_doi               10.1039/C7NJ00524E
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C96 H80 Cd5 N8 O41, 4.7(H2O)'
_chemical_formula_sum            'C96 H89.4 Cd5 N8 O45.7'
_chemical_formula_weight         2648.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2017-06-22 deposited with the CCDC.
2017-07-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.3180(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   28.4710(14)
_cell_length_b                   16.1958(8)
_cell_length_c                   11.4266(5)
_cell_measurement_reflns_used    7000
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.1
_cell_measurement_theta_min      1.5
_cell_volume                     5105.3(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega 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  0.0210
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19115
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         1.476
_exptl_absorpt_coefficient_mu    1.124
_exptl_absorpt_correction_T_max  0.7988
_exptl_absorpt_correction_T_min  0.7748
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2654
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.210
_refine_diff_density_max         2.219
_refine_diff_density_min         -1.394
_refine_diff_density_rms         0.135
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.12(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     772
_refine_ls_number_reflns         8723
_refine_ls_number_restraints     1230
_refine_ls_restrained_S_all      1.192
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1189P)^2^+18.6935P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1648
_refine_ls_wR_factor_ref         0.1694
_reflns_Friedel_coverage         0.927
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                8066
_reflns_number_total             8723
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj00524e2.cif
_cod_data_source_block           20131026c1_0m
_cod_original_formula_sum        'C96 H89.40 Cd5 N8 O45.70'
_cod_database_code               7056426
_shelx_estimated_absorpt_t_min   0.774
_shelx_estimated_absorpt_t_max   0.798
_shelxl_version_number           2014/6
_shelx_res_checksum              77940