<i>catena</i>-Poly[[[triaquacopper(II)]-μ~2~-pyrazine-2,3-dicarboxylato] monohydrate]
Wei-Ping Wu; Feng-Chun Zeng; Yu Wu; Jian Peng; Acta Crystallographica Section E 64 (2008) m61–m61; doi:10.1107/S1600536807062800

data_2217012
_publ_section_title
;
 <i>catena</i>-Poly[[[triaquacopper(II)]-\m~2~-pyrazine-2,3-dicarboxylato]
 monohydrate]
;
_journal_coeditor_code           DN2285
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m61
_journal_page_last               m61
_journal_paper_doi               10.1107/S1600536807062800
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu (C6 H2 N2 O4) (H2 O)3], H2 O'
_chemical_formula_moiety         'C6 H8 Cu N2 O7, H2 O'
_chemical_formula_sum            'C6 H10 Cu N2 O8'
_chemical_formula_weight         301.70
_chemical_name_systematic
;
catena-Poly[[[triaquacopper(II)]-\m~2~-pyrazine-2,3-dicarboxylato]
monohydrate]
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 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                 114.4120(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4254(4)
_cell_length_b                   18.0692(8)
_cell_length_c                   7.4187(3)
_cell_measurement_reflns_used    1683
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.17
_cell_measurement_theta_min      2.25
_cell_volume                     1028.45(8)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEXII area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0670
_diffrn_reflns_av_sigmaI/netI    0.0502
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3079
_diffrn_reflns_theta_full        25.17
_diffrn_reflns_theta_max         25.17
_diffrn_reflns_theta_min         2.25
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.160
_exptl_absorpt_correction_T_max  0.6597
_exptl_absorpt_correction_T_min  0.5185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.949
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.669
_refine_diff_density_min         -1.079
_refine_ls_abs_structure_details 'Flack (1983), 758 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.04(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         1683
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0362
_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^)+(0.0632P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.0891
_reflns_number_gt                1654
_reflns_number_total             1683
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2285.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2217012
_cod_database_fobs_code          2217012