Poly[(μ~2~-1,4-benzenedicarboxylato)aquadipyridinecopper(II) 0.25-hydrate]
Wang, Ming-Sheng; Zhou, Guo-Wei; Guo, Guo-Cong; Huang, Jin-Shun; Acta Crystallographica, Section E 63 (2007) m2524–m2524; doi:10.1107/S1600536807043942

data_2215322
_publ_section_title
;
Poly[(\m~2~-1,4-benzenedicarboxylato)aquadipyridinecopper(II)
0.25-hydrate]
;
_journal_coeditor_code           AT2383
_journal_issue                   10
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m2524
_journal_page_last               m2524
_journal_paper_doi               10.1107/S1600536807043942
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C8 H4 O4) (C5 H5 N)2 (H2 O)] , 0.25H2 O'
_chemical_formula_moiety         'C18 H16.50 Cu N2 O5.25'
_chemical_formula_sum            'C18 H16.5 Cu N2 O5.25'
_chemical_formula_weight         408.37
_chemical_name_systematic
;
Poly[(\m~2~-1,4-benzenedicarboxylato)aquadipyridinecopper(II)
0.25-hydrate]
;
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_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                   5.9896(7)
_cell_length_b                   15.2593(18)
_cell_length_c                   21.581(2)
_cell_measurement_reflns_used    1986
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      2.31
_cell_volume                     1972.4(4)
_computing_cell_refinement       'SAINT (Siemens, 1994)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'XPREP (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1995)'
_computing_publication_material  'SHELXTL (Siemens, 1995)'
_computing_structure_refinement  'SHELXTL (Siemens, 1995)'
_computing_structure_solution    'SHELXTL (Siemens, 1995)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Siemens SMART CCD'
_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  0.0734
_diffrn_reflns_av_sigmaI/netI    0.1493
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5908
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    1.137
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             838
_exptl_crystal_size_max          .48
_exptl_crystal_size_mid          .24
_exptl_crystal_size_min          .14
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.332
_refine_ls_abs_structure_details 'Flack (1983), 876 Friedel pairs'
_refine_ls_abs_structure_Flack   0.31(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2927
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1223
_refine_ls_R_factor_gt           0.0653
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0320P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1408
_reflns_number_gt                1689
_reflns_number_total             2927
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2383.cif
_cod_original_formula_sum        'C18 H16.50 Cu N2 O5.25'
_cod_database_code               2215322