Mutual transformation between crystalline phases and dielectric properties of coordination polymers with the formula [Cd(N-methylimidazole)2(H2O)x(glutarate)]·nH2O (x = 0 or 1; n = or 4)
Xue, Chen; Xu, Heng; Huang, Rong-Yi; Ren, Xiao-Ming; CrystEngComm 16 (2014) 9857–; doi:10.1039/C4CE00997E

data_7217804
_publ_section_title
;
 Mutual transformation between crystalline phases and dielectric
 properties of coordination polymers with the formula
 [Cd(N-methylimidazole)2(H2O)x(glutarate)]&#x00B7;nH2O (x = 0 or 1; n = or
 4)
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              9857
_journal_paper_doi               10.1039/C4CE00997E
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C13 H28 Cd N4 O9'
_chemical_formula_weight         496.79
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           54
_space_group_name_Hall           '-P 2a 2ac'
_space_group_name_H-M_alt        'P c c a'
_symmetry_space_group_name_Hall  '-P 2a 2ac'
_symmetry_space_group_name_H-M   'P c c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.9674(17)
_cell_length_b                   14.2074(14)
_cell_length_c                   8.7538(8)
_cell_measurement_reflns_used    8095
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.4766
_cell_measurement_theta_min      2.7961
_cell_volume                     2110.2(4)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Smart CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            17448
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.511
_diffrn_reflns_theta_min         2.796
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.084
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         2432
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0326P)^2^+1.0212P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0680
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1823
_reflns_number_total             2432
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce00997e2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7217803--7217804.cif.'
_cod_database_code               7217804
_shelxl_version_number           2013-4
_shelx_res_checksum              40154
_shelx_hkl_checksum              30956