μ-4,4'-Bipyridine-κ^2^<i>N</i>:<i>N</i>'-bis[aqua(4,4'-bipyridine-κ<i>N</i>)(<small>L</small>-valinato-κ^2^<i>N</i>,<i>O</i>)copper(II)] dinitrate dihydrate
Lou, Ben-Yong; Hong, Mao-Chun; Acta Crystallographica Section E 64 (2008) m405–m405; doi:10.1107/S1600536808002109

data_2217601
_publ_section_title
;\m-4,4'-Bipyridine-\k^2^<i>N</i>:<i>N</i>'-bis[aqua(4,4'-bipyridine-\k<i>N</i>)(<small>L</small>-valinato-\k^2^<i>N</i>,<i>O</i>)copper(II)]
 dinitrate dihydrate
;
_journal_coeditor_code           NG2423
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m405
_journal_page_last               m405
_journal_paper_doi               10.1107/S1600536808002109
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Cu2 (C5 H10 N O2)2 (C10 H8 N2)3 (H2 O)2] (N O3)2, 2H2 O'
_chemical_formula_moiety         'C40 H48 Cu2 N8 O6 2+, 2(N O3 -), 2H2 O'
_chemical_formula_sum            'C40 H52 Cu2 N10 O14'
_chemical_formula_weight         1024.00
_chemical_name_systematic
;
\m-4,4'-Bipyridine-\k^2^<i>N</i>:<i>N</i>'-bis[aqua(4,4'-bipyridine-
\k<i>N</i>)(L-valinato-\k^2^<i>N</i>,<i>O</i>)copper(II)] dinitrate dihydrate
;
_space_group_IT_number           1
_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                91.533(5)
_cell_angle_beta                 100.384(4)
_cell_angle_gamma                105.393(8)
_cell_formula_units_Z            1
_cell_length_a                   8.9675(14)
_cell_length_b                   9.6545(16)
_cell_length_c                   13.9421(15)
_cell_measurement_reflns_used    3138
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0043
_cell_volume                     1141.2(3)
_computing_cell_refinement       'CrystalClear (Rigaku, 2000)'
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        'CrystalClear (Rigaku, 2000)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       CCD
_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  0.0168
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8898
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    1.008
_exptl_absorpt_correction_T_max  0.8801
_exptl_absorpt_correction_T_min  0.8238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.335
_refine_ls_abs_structure_details 'Flack (1983), 1599 Friedel pairs'
_refine_ls_abs_structure_Flack   0.006(12)
_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     599
_refine_ls_number_reflns         6761
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0344
_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^)+(0.0466P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0860
_reflns_number_gt                5710
_reflns_number_total             6761
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2423.cif
_cod_data_source_block           I
_cod_database_code               2217601
_cod_database_fobs_code          2217601