<i>catena</i>-Poly[[aqua(benzoato-κ^2^<i>O</i>,<i>O</i>')(benzoic acid-κ<i>O</i>)calcium]-μ~3~-benzoato-κ^4^<i>O</i>:<i>O</i>,<i>O</i>':<i>O</i>']
Azizov, Olimjon; Kadirova, Zukhra; Azizov, Tohir; Tolipov, Samat; Ibragimov, Bakhtiyar; Acta Crystallographica Section E 67 (2011) m597–; doi:10.1107/S1600536811013493

data_2229941
_publ_section_title
;
 <i>catena</i>-Poly[[aqua(benzoato-\k^2^<i>O</i>,<i>O</i>')(benzoic
 acid-\k<i>O</i>)calcium]-\m~3~-benzoato-\k^4^<i>O</i>:<i>O</i>,<i>O</i>':<i>O</i>']
;
_journal_coeditor_code           BV2180
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m597
_journal_paper_doi               10.1107/S1600536811013493
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ca (C7 H5 O2)2 (C7 H6 O2) (H2 O)]'
_chemical_formula_moiety         'Ca(C7 H5 O2)2 (C7 H6 O2) H2 O'
_chemical_formula_sum            'C21 H18 Ca O7'
_chemical_formula_weight         422.43
_chemical_name_systematic
;
<i>catena</i>-Poly[[aqua(benzoato-\k^2^<i>O</i>,<i>O</i>')(benzoic
acid-\k<i>O</i>)calcium]-\m~3~-benzoato-
\k^4^<i>O</i>:<i>O</i>,<i>O</i>':<i>O</i>']
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.3750(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.5535(3)
_cell_length_b                   6.61183(16)
_cell_length_c                   20.1828(4)
_cell_measurement_reflns_used    3133
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.6259
_cell_measurement_theta_min      3.4621
_cell_volume                     2069.49(8)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2007)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2007)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2007)
;
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.2576
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Ruby'
_diffrn_measurement_method       q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7257
_diffrn_reflns_theta_full        71.10
_diffrn_reflns_theta_max         71.10
_diffrn_reflns_theta_min         3.46
_exptl_absorpt_coefficient_mu    2.963
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78202
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       monoclinic
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.263
_refine_ls_extinction_coef       0.0050(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         3847
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0754P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1207
_reflns_number_gt                2961
_reflns_number_total             3847
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv2180.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2229941
_cod_database_fobs_code          2229941