A 3D Polar Nanotubular Coordination Polymer with Dynamic Structural Transformation and Ferroelectric and Nonlinear-Optical Properties
Lina Li; Jingxin Ma; Cheng Song; Tianliang Chen; Zhihua Sun; Shuyun Wang; Junhua Luo; Maochun Hong; Inorganic Chemistry 51 (2012) 2438–2442; doi:10.1021/ic202406f

data_4328400
_publ_section_title
;
 A 3D Polar Nanotubular Coordination Polymer with Dynamic Structural
 Transformation and Ferroelectric and Nonlinear-Optical Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2438
_journal_page_last               2442
_journal_paper_doi               10.1021/ic202406f
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C30 H18 Cd3 O23'
_chemical_formula_sum            'C30 H18 Cd3 O23'
_chemical_formula_weight         1083.67
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 119.304(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.025(4)
_cell_length_b                   7.3399(12)
_cell_length_c                   16.552(3)
_cell_measurement_reflns_used    3099
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5089
_cell_measurement_theta_min      3.7128
_cell_volume                     2015.6(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  CCD_Profile_fitting
_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  0.0154
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7370
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.71
_exptl_absorpt_coefficient_mu    1.651
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7525
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.5000
_exptl_crystal_size_mid          0.4500
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         1.366
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.138
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3906
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0317
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1156
_reflns_number_gt                3852
_reflns_number_total             3906
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202406f_si_001.cif
_cod_data_source_block           c2
_cod_database_code               4328400