Tetrakis(2,2'-bipyridyl)dichloridodi-μ~3~-hydroxido-di-μ~2~-hydroxido-tetracopper(II) dinitrate hexahydrate
Fan, Ying; Cui, Yong-Tao; Qian, Hui-Fen; Liu, Jian-Lan; Huang, Wei; Acta Crystallographica Section E 65 (2009) m131–m132; doi:10.1107/S160053680804381X

data_2220899
_publ_section_title
;Tetrakis(2,2'-bipyridyl)dichloridodi-\m~3~-hydroxido-di-\m~2~-hydroxido-tetracopper(II)
 dinitrate hexahydrate
;
_journal_coeditor_code           RZ2280
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m131
_journal_page_last               m132
_journal_paper_doi               10.1107/S160053680804381X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Cu4 Cl2 (O H)4 (C10 H8 N2)4] (N O3)2, 6H2 O'
_chemical_formula_moiety
'C40 H36 Cl2 Cu4 N8 O4 2+, 2(N O3 -), 6(H2 O)'
_chemical_formula_sum            'C40 H48 Cl2 Cu4 N10 O16'
_chemical_formula_weight         1249.94
_chemical_name_systematic
;
Tetrakis(2,2'-bipyridyl)dichloridodi-\m~3~-hydroxido-di-\m~2~-hydroxido-
tetracopper(II) dinitrate hexahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.909(4)
_cell_angle_beta                 77.263(3)
_cell_angle_gamma                72.512(4)
_cell_formula_units_Z            1
_cell_length_a                   9.389(3)
_cell_length_b                   10.622(3)
_cell_length_c                   12.950(4)
_cell_measurement_reflns_used    2700
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.172
_cell_measurement_theta_min      2.329
_cell_volume                     1201.4(6)
_computing_cell_refinement       'SAINT (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_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART 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  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6088
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.33
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.938
_exptl_absorpt_correction_T_max  0.8298
_exptl_absorpt_correction_T_min  0.7468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.937
_refine_diff_density_min         -1.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4181
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0474
_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^)+(0.0958P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1406
_refine_ls_wR_factor_ref         0.1531
_reflns_number_gt                3156
_reflns_number_total             4181
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            rz2280.cif
_cod_data_source_block           I
_cod_database_code               2220899
_cod_database_fobs_code          2220899