Triaquabenzoatocalcium(II) monobenzoate: coordination polymer chains linked into a two-dimensional framework by hydrogen bonds
Senkovska, Irena; Thewalt, Ulf; Acta Crystallographica Section C 61 (2005) m448–m449; doi:10.1107/S0108270105027484

data_2015121
_publ_section_title
;
 Triaquabenzoatocalcium(II) monobenzoate: coordination polymer chains
 linked into a two-dimensional framework by hydrogen bonds
;
_journal_coeditor_code           FA1149
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m448
_journal_page_last               m449
_journal_paper_doi               10.1107/S0108270105027484
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Ca (C7 H5 O2) (H2 O)3] (C7 H5 O2)'
_chemical_formula_moiety         'C7 H11 Ca O5 + , C7 H5 O2 -'
_chemical_formula_sum            'C14 H16 Ca O7'
_chemical_formula_weight         336.35
_chemical_name_common            'Calcium Benzoate'
_chemical_name_systematic
;
catena-poly[[[diaquacalcium(I)]-\m-aqua-\m-benzoato-\k^4^O:O,O':O'] benzoate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL97 and manual editing'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.145(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3004(10)
_cell_length_b                   32.252(4)
_cell_length_c                   6.5364(7)
_cell_measurement_reflns_used    11074
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.92
_cell_measurement_theta_min      2.53
_cell_volume                     1538.7(3)
_computing_cell_refinement       IPDS
_computing_data_collection       'IPDS (Stoe & Cie, 1996)'
_computing_data_reduction        IPDS
_computing_molecular_graphics    'ORTEPIII (Johnson & Burnett, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            12022
_diffrn_reflns_theta_full        25.92
_diffrn_reflns_theta_max         25.92
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.439
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         2838
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0378
_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
'calc w = 1/[\s^2^(Fo^2^)+(0.036P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0625
_reflns_number_gt                2256
_reflns_number_total             2838
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa1149.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2015121
_cod_database_fobs_code          2015121