μ-4,4'-Bipyridine-κ^2^<i>N</i>:<i>N</i>'-bis[aqua(nitrato-κ<i>O</i>)(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II)] dinitrate
Zhong-Xiang Du; Jun-Xia Li; Acta Crystallographica Section E 63 (2007) m2282–m2282; doi:10.1107/S1600536807037804

data_2214939
_publ_section_title
;\m-4,4'-Bipyridine-\k^2^<i>N</i>:<i>N</i>'-bis[aqua(nitrato-\k<i>O</i>)(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(II)]
 dinitrate
;
_journal_coeditor_code           AT2361
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2282
_journal_page_last               m2282
_journal_paper_doi               10.1107/S1600536807037804
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Cu2 (N O3)2 (C10 H8 N2) (C12 H8 N2)2 (H2 O)2] (N O3)2'
_chemical_formula_moiety         'C34 H28 Cu2 N8 O8 2+ , 2N O3 -'
_chemical_formula_sum            'C34 H28 Cu2 N10 O14'
_chemical_formula_weight         927.76
_chemical_name_systematic
;
\m-4,4'-Bipyridine-\k^2^<i>N</i>:<i>N</i>'-bis[aqua(nitrato-\k<i>O</i>)(1,10-
phenanthroline-\k^2^N,N')copper(II)] dinitrate
;
_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           SHELXL97
_cell_angle_alpha                92.347(2)
_cell_angle_beta                 97.596(2)
_cell_angle_gamma                96.311(3)
_cell_formula_units_Z            1
_cell_length_a                   7.3754(18)
_cell_length_b                   8.925(2)
_cell_length_c                   13.812(3)
_cell_measurement_reflns_used    3225
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.04
_cell_measurement_theta_min      2.67
_cell_volume                     894.3(4)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2004)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6155
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    1.277
_exptl_absorpt_correction_T_max  0.7762
_exptl_absorpt_correction_T_min  0.6474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.886
_refine_diff_density_min         -0.758
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3200
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0501
_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^)+(0.183P)^2^+1.6705P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2228
_refine_ls_wR_factor_ref         0.2273
_reflns_number_gt                2909
_reflns_number_total             3200
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2361.cif
_cod_data_source_block           I
_cod_database_code               2214939
_cod_database_fobs_code          2214939