Di-μ-azido-κ^4^<i>N</i>:<i>N</i>-bis{aqua[bis(1<i>H</i>-benzimidazol-2-ylmethyl)amine]copper(II)} dinitrate
Luo, Yuan-yuan; Acta Crystallographica Section E 67 (2011) m1703–m1704; doi:10.1107/S1600536811045909

data_2232840
_publ_section_title
;
 Di-\m-azido-\k^4^<i>N</i>:<i>N</i>-bis{aqua[bis(1<i>H</i>-benzimidazol-2-ylmethyl)amine]copper(II)}
 dinitrate
;
_journal_coeditor_code           LH5362
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1703
_journal_page_last               m1704
_journal_paper_doi               10.1107/S1600536811045909
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu2 (N3)2 (C16 H15 N5)2 (H2 O)2] (N O3)2'
_chemical_formula_moiety         'C32 H34 Cu2 N16 O2 2+, 2(N O3 -)'
_chemical_formula_sum            'C32 H34 Cu2 N18 O8'
_chemical_formula_weight         925.85
_chemical_name_systematic
;
Di-\m-azido-\k^4^<i>N</i>:<i>N</i>-bis{aqua[bis(1<i>H</i>-
benzimidazol-2-ylmethyl)amine]copper(II)} dinitrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 112.0460(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.1435(10)
_cell_length_b                   14.1942(12)
_cell_length_c                   12.6567(11)
_cell_measurement_reflns_used    1625
_cell_measurement_temperature    289(2)
_cell_measurement_theta_max      19.69
_cell_measurement_theta_min      2.25
_cell_volume                     1855.6(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      289(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '0.3\% wide \w exposures'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine focus sealed Siemens Mo tube'
_diffrn_radiation_type           'Mo k\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13705
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    1.225
_exptl_absorpt_correction_T_max  0.8873
_exptl_absorpt_correction_T_min  0.7918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.779
_refine_diff_density_min         -0.485
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         3269
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0706
_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^)+(0.0796P)^2^+1.2353P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1564
_refine_ls_wR_factor_ref         0.1714
_reflns_number_gt                2307
_reflns_number_total             3269
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5362.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2232840
_cod_database_fobs_code          2232840