A one-dimensional coordination polymer: <i>catena</i>-poly[[diaqua(2,4-dihydroxybenzoato)cadmium(II)]-μ-2,4-dihydroxybenzoato]
Wang, Zi-Liang; Wei, Lin-Heng; Niu, Ying-Peng; Acta Crystallographica Section E 63 (2007) m1639–m1639; doi:10.1107/S160053680702243X

data_2213782
_publ_section_title
;A one-dimensional coordination polymer:
 <i>catena</i>-poly[[diaqua(2,4-dihydroxybenzoato)cadmium(II)]-\m-2,4-dihydroxybenzoato]
;
_journal_coeditor_code           HB2367
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1639
_journal_page_last               m1639
_journal_paper_doi               10.1107/S160053680702243X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cd (C7 H5 O4)2 (H2 O)2]'
_chemical_formula_moiety         'C14 H14 Cd O10'
_chemical_formula_sum            'C14 H14 Cd O10'
_chemical_formula_weight         454.65
_chemical_name_systematic
catena-poly[[diaqua(2,4-dihydroxybenzoato)cadmium(II)]-\m-2,4-dihydroxybenzoato]
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                   11.964(2)
_cell_length_b                   7.7882(16)
_cell_length_c                   33.893(7)
_cell_measurement_reflns_used    5177
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.95
_cell_volume                     3158.1(11)
_computing_cell_refinement       'SMART-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            19791
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    1.437
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.912
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.473
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3063
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0293
_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^)+(0.0295P)^2^+3.765P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0685
_reflns_number_gt                2847
_reflns_number_total             3063
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2367.cif
_cod_data_source_block           I
_cod_database_code               2213782
_cod_database_fobs_code          2213782