Bis[1,3-bis(benzimidazol-2-yl)propane-κ^2^<i>N</i>,<i>N</i>']copper(II) dinitrate methanol disolvate
Hu, Bo; Wang, Ming; Wang, Xiao-Yan; Song, Xue-Gang; Wang, Cheng-Gang; Acta Crystallographica Section E 63 (2007) m1416–m1416; doi:10.1107/S1600536807018570

data_2213461
_publ_section_title
;
 Bis[1,3-bis(benzimidazol-2-yl)propane-\k^2^<i>N</i>,<i>N</i>']copper(II)
 dinitrate methanol disolvate
;
_journal_coeditor_code           LH2363
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1416
_journal_page_last               m1416
_journal_paper_doi               10.1107/S1600536807018570
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C17 H16 N4)2] (N O3)2, 2C2 H6 O'
_chemical_formula_moiety         'C34 H32 Cu N8, 2(C H4 O), 2(N O3) '
_chemical_formula_sum            'C36 H40 Cu N10 O8'
_chemical_formula_weight         804.32
_chemical_name_systematic
;
Bis[1,3-bis(benzimidazol-2-yl)propane-\k^2^N,N']copper(II) dinitrate methanol
solvate
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4793(10)
_cell_length_b                   17.8978(13)
_cell_length_c                   14.3078(10)
_cell_measurement_reflns_used    5026
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      25.40
_cell_measurement_theta_min      2.30
_cell_volume                     3707.8(5)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX CCD'
_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  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23966
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_T_max  0.8801
_exptl_absorpt_correction_T_min  0.7569
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1676
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         4453
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0517
_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^)+(0.0635P)^2^+1.4161P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1202
_refine_ls_wR_factor_ref         0.1298
_reflns_number_gt                3394
_reflns_number_total             4453
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2363.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C36 H40 Cu N10 O8  '
_cod_database_code               2213461
_cod_database_fobs_code          2213461