Hexaaquabis(μ-pyridine-2,6-dicarboxylato-<i>O,N,O</i>':<i>O</i>)dicadmium(II)-pyridine-2,6-dicarboxylic acid (1/2)
Odoko, Mamiko; Kusano, Ai; Okabe, Nobuo; Acta Crystallographica Section E 58 (2002) m25–m27; doi:10.1107/S1600536801020888

data_2200946
_publ_section_title
;Hexaaquabis(\m-pyridine-2,6-dicarboxylato-<i>O,N,O</i>':<i>O</i>)dicadmium(II)-pyridine-2,6-dicarboxylic
 acid (1/2)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m25
_journal_page_last               m27
_journal_paper_doi               10.1107/S1600536801020888
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Cd2 (C7 H3 N O4)2 (H2 O)6], 2C7 H5 N O4'
_chemical_formula_moiety         'C14 H18 Cd2 N2 O14, 2C7 H5 N O4'
_chemical_formula_sum            'C28 H28 Cd2 N4 O22'
_chemical_formula_weight         997.36
_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'
_cell_angle_alpha                90
_cell_angle_beta                 97.70(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.222(3)
_cell_length_b                   14.768(3)
_cell_length_c                   12.239(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.6
_cell_volume                     1651.8(8)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1992)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 2000)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC-5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .7107
_diffrn_reflns_av_R_equivalents  .026
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4175
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_standards_decay_%        1.38
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.392
_exptl_absorpt_correction_T_max  .933
_exptl_absorpt_correction_T_min  .784
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.005
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             992.0
_exptl_crystal_size_max          .200
_exptl_crystal_size_mid          .200
_exptl_crystal_size_min          .050
_refine_diff_density_max         .84
_refine_diff_density_min         -1.39
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     253
_refine_ls_number_reflns         2684
_refine_ls_R_factor_gt           .0371
_refine_ls_shift/su_max          .0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.07P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1239
_reflns_number_gt                2684
_reflns_number_total             3788
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6098.cif
_cod_data_source_block           I
_cod_original_cell_volume        1651.8(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2200946
_cod_database_fobs_code          2200946