<i>catena</i>-Poly[[triaquacadmium(II)]-μ~2~-pyrazine-2,3-dicarboxylato]
Ma, Yi; He, Yong-Ke; Han, Zheng-Bo; Acta Crystallographica Section E 62 (2006) m2528–m2529; doi:10.1107/S1600536806035793

data_2210497
_publ_section_title
;
 <i>catena</i>-Poly[[triaquacadmium(II)]-\m~2~-pyrazine-2,3-dicarboxylato]
;
_journal_coeditor_code           BH2044
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2528
_journal_page_last               m2529
_journal_paper_doi               10.1107/S1600536806035793
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cd (C6 H2 N2 O4) (H2 O)3]'
_chemical_formula_moiety         'C6 H8 Cd N2 O7'
_chemical_formula_sum            'C6 H8 Cd N2 O7'
_chemical_formula_weight         332.54
_chemical_name_systematic
;
catena-Poly[[triaquacadmium(II)]-\m~2~-pyrazine-2,3-dicarboxylato]
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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            4
_cell_length_a                   5.7365(12)
_cell_length_b                   10.903(3)
_cell_length_c                   15.362(3)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.66
_cell_volume                     960.8(4)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Bruker, 2001)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            1798
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.298
_exptl_absorpt_correction_T_max  0.537
_exptl_absorpt_correction_T_min  0.450
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.303
_refine_diff_density_min         -0.782
_refine_ls_abs_structure_details 'Flack (1983), 331 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.06(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1635
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0336
_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^)+(0.059P)^2^+0.0261P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0896
_reflns_number_gt                1510
_reflns_number_total             1635
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2044.cif
_cod_data_source_block           I
_cod_original_cell_volume        960.8(3)
_cod_database_code               2210497
_cod_database_fobs_code          2210497