<i>catena</i>-Poly[[[diaquacopper(II)]-μ-pyridine-2,4-dicarboxylato-κ^3^<i>N</i>,<i>O</i>^2^:<i>O</i>^4^] 0.625-hydrate]
Martin, David P.; LaDuca, Robert L.; Acta Crystallographica Section E 63 (2007) m3203–m3203; doi:10.1107/S1600536807061946

data_2216695
_publ_section_title
;<i>catena</i>-Poly[[[diaquacopper(II)]-\m-pyridine-2,4-dicarboxylato-\k^3^<i>N</i>,<i>O</i>^2^:<i>O</i>^4^]
 0.625-hydrate]
;
_journal_coeditor_code           NG2377
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3203
_journal_page_last               m3203
_journal_paper_doi               10.1107/S1600536807061946
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C7 H3 N1 O4) (H2 O)2] , 0.625H2 O'
_chemical_formula_moiety         'C7 H7 Cu N O6 , 0.625H2 O'
_chemical_formula_sum            'C7 H8.25 Cu N O6.625'
_chemical_formula_weight         275.94
_chemical_name_systematic
;
<i>catena</i>-Poly[[[diaquacopper(II)]-\m-pyridine-2,4-dicarboxylato-
\k^3^N,O^2^:O^4^] 0.625-hydrate]
;
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_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            8
_cell_length_a                   20.324(4)
_cell_length_b                   12.057(2)
_cell_length_c                   7.4706(16)
_cell_measurement_reflns_used    7418
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.00
_cell_volume                     1830.6(6)
_computing_cell_refinement       'APEX2 (Bruker, 2006)'
_computing_data_collection       'COSMO (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'CrystalMaker (Palmer, 2005)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '\f and \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  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0573
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            7418
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.408
_exptl_absorpt_correction_T_max  0.618
_exptl_absorpt_correction_T_min  0.520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.006
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1114
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.675
_refine_diff_density_min         -0.691
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2152
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0426P)^2^+0.2838P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0992
_reflns_number_gt                1517
_reflns_number_total             2152
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2377.cif
_cod_data_source_block           I
_cod_original_cell_volume        1830.7(6)
_cod_original_sg_symbol_H-M      Pnna
_cod_database_code               2216695