Poly[diaquabis(μ-4,4'-bipyridine-κ^2^<i>N</i>:<i>N</i>')bis(ethane-1,2-diol)di-μ-sulfato-dicopper(II)]
Zhong, Kai-Long; Chen, Li; Chen, Lin; Acta Crystallographica Section C 67 (2011) m62–m64; doi:10.1107/S0108270110052558

data_2017989
_publ_section_title
;
 Poly[diaquabis(\m-4,4'-bipyridine-\k^2^<i>N</i>:<i>N</i>')bis(ethane-1,2-diol)di-\m-sulfato-dicopper(II)]
;
_journal_coeditor_code           SF3145
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m62
_journal_page_last               m64
_journal_paper_doi               10.1107/S0108270110052558
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Cu2 (S O4)2 (C10 H8 N2)2 (C2 H6 O2)2 (H2 O)2]'
_chemical_formula_moiety         'C24 H32 Cu2 N4 O14 S2'
_chemical_formula_sum            'C24 H32 Cu2 N4 O14 S2'
_chemical_formula_weight         791.74
_chemical_name_systematic
;
Poly[diaquabis(\m-4,4'-bipyridine-\k^2^<i>N</i>:<i>N</i>')bis(ethane-1,2-
diol)-di-\m-sulfato-dicopper(II)]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 95.87(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.060(2)
_cell_length_b                   22.220(4)
_cell_length_c                   12.208(2)
_cell_measurement_reflns_used    6932
_cell_measurement_temperature    223.15
_cell_measurement_theta_max      27.5010
_cell_measurement_theta_min      3.3158
_cell_volume                     2984.4(9)
_computing_cell_refinement       'CrystalClear (Rigaku, 2007)'
_computing_data_collection       'CrystalClear (Rigaku, 2007)'
_computing_data_reduction        'CrystalClear (Rigaku, 2007)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223.15
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku Mercury CCD area-detector'
_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  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8511
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.32
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.642
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.397
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         3390
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0387
_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^)+(0.0461P)^2^+1.4943P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0939
_reflns_number_gt                2730
_reflns_number_total             3390
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sf3145.cif
_cod_data_source_block           I
_cod_original_cell_volume        2984.5(10)
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2017989
_cod_database_fobs_code          2017989