<i>catena</i>-Poly[[[diaquabis(2-methyl-6-oxo-1,6-dihydro-3,4'-bipyridine-5-carbonitrile)copper(II)]-μ-sulfato] tetrahydrate]
Niu, Cao-Yuan; Ning, Ai-Min; Feng, Chao-Ling; Dang, Yu-Li; Kou, Chun-Hong; Acta Crystallographica Section E 64 (2008) m1616–m1617; doi:10.1107/S1600536808038919

data_2220072
_publ_section_title
;<i>catena</i>-Poly[[[diaquabis(2-methyl-6-oxo-1,6-dihydro-3,4'-bipyridine-5-carbonitrile)copper(II)]-\m-sulfato]
 tetrahydrate]
;
_journal_coeditor_code           BH2204
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1616
_journal_page_last               m1617
_journal_paper_doi               10.1107/S1600536808038919
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu (S O4) (C12 H9 N3 O)2 (H2 O)2], 4H2 O'
_chemical_formula_moiety         'C24 H22 Cu N6 O8 S, 4(H2 O)'
_chemical_formula_sum            'C24 H30 Cu N6 O12 S'
_chemical_formula_weight         690.14
_chemical_name_systematic
;
<i>catena</i>-Poly[[[diaquabis(2-methyl-6-oxo-1,6-dihydro-3,4'-bipyridine-5-
carbonitrile)copper(II)]-\m-sulfato] tetrahydrate]
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.672(3)
_cell_length_b                   6.8533(8)
_cell_length_c                   19.860(3)
_cell_measurement_reflns_used    3682
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.79
_cell_measurement_theta_min      2.26
_cell_volume                     2949.7(7)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14282
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.883
_exptl_absorpt_correction_T_max  0.8280
_exptl_absorpt_correction_T_min  0.7640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Siemens, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.409
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         2751
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0412P)^2^+2.9734P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0912
_reflns_number_gt                2195
_reflns_number_total             2751
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2204.cif
_cod_data_source_block           I
_cod_original_cell_volume        2949.8(6)
_cod_database_code               2220072
_cod_database_fobs_code          2220072