Tris(2,2'-bipyridyl-κ^2^<i>N</i>,<i>N</i>')copper(II) sulfate 7.5-hydrate
Xu, Feng; You, Wei; Huang, Wei; Acta Crystallographica Section E 65 (2009) m129–m130; doi:10.1107/S1600536808043821

data_2220673
_publ_section_title
;
 Tris(2,2'-bipyridyl-\k^2^<i>N</i>,<i>N</i>')copper(II) sulfate
 7.5-hydrate
;
_journal_coeditor_code           AT2687
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m129
_journal_page_last               m130
_journal_paper_doi               10.1107/S1600536808043821
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu (C10 H8 N2 )3 ] S O4, 7.5H2 O'
_chemical_formula_moiety         'C30 H24 Cu N6 2+, S O4 2-, 7.5(H2 O)'
_chemical_formula_sum            'C60 H78 Cu2 N12 O23 S2'
_chemical_formula_weight         763.27
_chemical_name_systematic
;
Tris(2,2'-bipyridyl-\k^2^<i>N</i>,<i>N</i>')copper(II) sulfate 7.5-hydrate
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.753(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.857(5)
_cell_length_b                   13.550(3)
_cell_length_c                   24.709(5)
_cell_measurement_reflns_used    3884
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      22.948
_cell_measurement_theta_min      2.189
_cell_volume                     6950(3)
_computing_cell_refinement       'SMART (Bruker 2000)'
_computing_data_collection       'SMART (Bruker 2000)'
_computing_data_reduction        'SAINT (Bruker 2000)'
_computing_molecular_graphics    'SHELXTL  (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL  (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.1181
_diffrn_reflns_av_sigmaI/netI    0.0974
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17073
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_T_max  0.9147
_exptl_absorpt_correction_T_min  0.8885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3184
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.046
_refine_diff_density_min         -0.655
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         6101
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0731
_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^)+(0.1136P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1935
_refine_ls_wR_factor_ref         0.2094
_reflns_number_gt                3819
_reflns_number_total             6101
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            at2687.cif
_cod_data_source_block           I
_cod_original_cell_volume        6950(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2220673
_cod_database_fobs_code          2220673