A novel two-dimensional Cd^II^ coordination polymer: poly[aqua[μ~4~-2-(4-carboxylatobenzoyl)benzoato]cadmium(II)]
Chen, Hui-Ru; Zhang, Wen-Wen; Acta Crystallographica Section C 70 (2014) 1079–1082; doi:10.1107/S2053229614022852

data_2019709
_publ_section_title
;
 A novel two-dimensional Cd^II^ coordination polymer:
 poly[aqua[\m~4~-2-(4-carboxylatobenzoyl)benzoato]cadmium(II)]
;
_journal_coeditor_code           LG3147
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1079
_journal_page_last               1082
_journal_paper_doi               10.1107/S2053229614022852
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Cd (C15 H8 O5) (H2 O)]'
_chemical_formula_moiety         'C15 H10 Cd O6'
_chemical_formula_sum            'C15 H10 Cd O6'
_chemical_formula_weight         398.63
_chemical_name_systematic
;
Poly[aqua[\m~4~-2-(4-carboxylatobenzoyl)benwq3074zoato]cadmium(II)]
;
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b a 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.664(6)
_cell_length_b                   30.334(15)
_cell_length_c                   7.060(4)
_cell_measurement_temperature    296(2)
_cell_volume                     2712(2)
_computing_cell_refinement
;
SAINT (Bruker 2000)
;
_computing_data_collection
;
SMART (Bruker 2000)
;
_computing_data_reduction
;
SAINT (Bruker 2000)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8238
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    1.638
_exptl_absorpt_correction_T_max  0.7681
_exptl_absorpt_correction_T_min  0.7248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Bruker, 2000)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.953
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.885
_refine_ls_abs_structure_details
;
Flack (1983), with 1218 Friedel pairs
;
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3061
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0207P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0510
_refine_ls_wR_factor_ref         0.0547
_reflns_number_gt                2511
_reflns_number_total             3061
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lg3147sup1.cf
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2019709.cif.'
_cod_original_sg_symbol_Hall     'A 2 -2ac'
_cod_original_sg_symbol_H-M      Aba2
_cod_database_code               2019709
_cod_database_fobs_code          2019709