Poly[(μ~3~-benzene-1,4-dicarboxylato)di-μ-chlorido-(triethanolamine)dicadmium(II)]: a cadmium‒halide coordination polymer with a hydrogen-bonded three-dimensional framework
He, Xiyun; Lv, Jianyi; Xu, Guohai; Acta Crystallographica Section C 68 (2012) m109–m112; doi:10.1107/S0108270112012668

data_2018464
_publ_section_title
;
 Poly[(\m~3~-benzene-1,4-dicarboxylato)di-\m-chlorido-(triethanolamine)dicadmium(II)]:
 a cadmium--halide coordination polymer with a hydrogen-bonded
 three-dimensional framework
;
_journal_coeditor_code           SF3169
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m109
_journal_page_last               m112
_journal_paper_doi               10.1107/S0108270112012668
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cd2 (C8 H4 O4) Cl2 (C6 H15 N O3)]'
_chemical_formula_moiety         'C14 H19 Cd2 Cl2 N O7'
_chemical_formula_sum            'C14 H19 Cd2 Cl2 N O7'
_chemical_formula_weight         609.00
_chemical_name_systematic
;
Poly[(\m~3~-benzene-1,4-dicarboxylato)di-\m-chlorido-
(triethanolamine)dicadmium(II)]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.221(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.251(5)
_cell_length_b                   8.907(5)
_cell_length_c                   19.233(5)
_cell_measurement_reflns_used    14198
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      1.8
_cell_volume                     3907(3)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0185
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13547
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.46
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    2.485
_exptl_absorpt_correction_T_max  0.6363
_exptl_absorpt_correction_T_min  0.4364
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.071
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.624
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4821
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0205
_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^)+(0.0231P)^2^+1.6009P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0453
_refine_ls_wR_factor_ref         0.0469
_reflns_number_gt                4261
_reflns_number_total             4821
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sf3169.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-c 2yc'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2018464
_cod_database_fobs_code          2018464