<i>catena</i>-Poly[[[diaquadinitratocopper(II)]-μ-4,4'-bipyridine] hemihydrate]
Lin, Xu-Cong; Yin, Hua; Lin, Yun; Acta Crystallographica Section E 63 (2007) m1467–m1468; doi:10.1107/S1600536807019551

data_2213267
_publ_section_title
;
 <i>catena</i>-Poly[[[diaquadinitratocopper(II)]-\m-4,4'-bipyridine]
 hemihydrate]
;
_journal_coeditor_code           CV2233
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1467
_journal_page_last               m1468
_journal_paper_doi               10.1107/S1600536807019551
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C10 H8 N2) (N O3)2 (H2 O)2], 0.5H2 O'
_chemical_formula_moiety         'C10 H12 Cu N4 O8, 0.5(H2 O)'
_chemical_formula_sum            'C10 H13 Cu N4 O8.5'
_chemical_formula_weight         387.78
_chemical_name_systematic
;
catena-Poly[[[diaquadinitratocopper(II)]-\m-4,4'-bipyridine] hemihydrate]
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.014(7)
_cell_length_b                   18.533(8)
_cell_length_c                   7.411(3)
_cell_measurement_reflns_used    9004
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      3.39
_cell_volume                     1650.1(14)
_computing_cell_refinement       TEXRAY
_computing_data_collection
'TEXRAY (Molecular Structure Corporation, 1999)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1999)'
_computing_molecular_graphics    'ORTEX (McArdle,1995)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Weissenberg IP'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotor target'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            14611
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.39
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.371
_exptl_absorpt_correction_T_max  0.803
_exptl_absorpt_correction_T_min  0.737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(TEXRAY; Molecular Structure Corporation, 1999)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.866
_refine_diff_density_min         -0.350
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1892
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0487
_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^)+(0.0874P)^2^+0.4871P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.1569
_reflns_number_gt                1281
_reflns_number_total             1892
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2233.cif
_cod_data_source_block           I
_cod_database_code               2213267
_cod_database_fobs_code          2213267