<i>catena</i>-Poly[[aqua(benzoato)(<i>N</i>,<i>N</i>'-dimethylformamide)calcium(II)]-μ-benzoato]
Yano, Shigenobu; Numata, Momoko; Kato, Masako; Motoo, Shiro; Nishimura, Toshio; Acta Crystallographica Section E 57 (2001) m488–m490; doi:10.1107/S1600536801014660

data_2200705
_publ_section_title
<i>catena</i>-Poly[[aqua(benzoato)(<i>N</i>,<i>N</i>'-dimethylformamide)calcium(II)]-\m-benzoato]
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m488
_journal_page_last               m490
_journal_paper_doi               10.1107/S1600536801014660
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Ca (C7 H5 O2)2 (C3 H7 N O) (H2 O)]'
_chemical_formula_moiety         'C17 H19 Ca N O6'
_chemical_formula_sum            'C17 H19 Ca N O6'
_chemical_formula_weight         373.42
_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'
_cell_angle_alpha                90
_cell_angle_beta                 101.781(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8346(6)
_cell_length_b                   6.7519(3)
_cell_length_c                   24.3630(10)
_cell_measurement_reflns_used    9115
_cell_measurement_temperature    143.2
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      2.8
_cell_volume                     1744.71(14)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 2000)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full .9952
_diffrn_measured_fraction_theta_max .9952
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .7107
_diffrn_reflns_av_R_equivalents  .048
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            8718
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .391
_exptl_absorpt_correction_T_max  .992
_exptl_absorpt_correction_T_min  .755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             784.00
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .05
_exptl_crystal_size_min          .02
_refine_diff_density_max         .82
_refine_diff_density_min         -.80
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .944
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3739
_refine_ls_R_factor_gt           .0445
_refine_ls_shift/su_max          .0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + {0.002[Max(Fo^2^,0) + 2Fc^2^]/3}^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0487
_reflns_number_gt                1789
_reflns_number_total             3967
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ob6064.cif
_cod_data_source_block           I
_cod_original_cell_volume        1744.7(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2200705
_cod_database_fobs_code          2200705