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_7056425
_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         'C35 H30 Cd N3 O11,3(H2O)'
_chemical_formula_sum            'C35 H36 Cd N3 O14'
_chemical_formula_weight         835.07
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                97.3330(10)
_cell_angle_beta                 93.2270(10)
_cell_angle_gamma                108.1600(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5785(5)
_cell_length_b                   11.2277(5)
_cell_length_c                   15.2628(7)
_cell_measurement_reflns_used    6787
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      1.9
_cell_volume                     1699.51(14)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0145
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12767
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         1.932
_exptl_absorpt_coefficient_mu    0.720
_exptl_absorpt_correction_T_max  0.2806
_exptl_absorpt_correction_T_min  0.2246
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             854
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.728
_refine_diff_density_min         -1.950
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         6263
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0336
_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^)+(0.0419P)^2^+2.3129P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0860
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5812
_reflns_number_total             6263
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj00524e2.cif
_cod_data_source_block           a
_cod_database_code               7056425
_shelx_estimated_absorpt_t_min   0.858
_shelx_estimated_absorpt_t_max   0.875
_shelxl_version_number           2014/6
_shelx_res_checksum              63657