Aqua(5-nitro-1<i>H</i>-benzimidazole)(oxydiacetato)copper(II)
Zhang, Wan-Ju; Li, Yan-Tuan; Wu, Zhi-Yong; Acta Crystallographica Section E 63 (2007) m2962–m2963; doi:10.1107/S1600536807055225

data_2216549
_publ_section_title
;
 Aqua(5-nitro-1<i>H</i>-benzimidazole)(oxydiacetato)copper(II)
;
_journal_coeditor_code           HK2356
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2962
_journal_page_last               m2963
_journal_paper_doi               10.1107/S1600536807055225
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C4 H4 O5) (C7 H5 N3 O2) (H2 O)]'
_chemical_formula_moiety         'C11 H11 Cu N3 O8'
_chemical_formula_sum            'C11 H11 Cu N3 O8'
_chemical_formula_weight         376.77
_chemical_name_systematic
;
Aqua(6-nitro-1H-benzimidazole)(oxydiacetato)copper(II)
;
_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
_cell_angle_alpha                68.694(5)
_cell_angle_beta                 87.316(5)
_cell_angle_gamma                84.623(5)
_cell_formula_units_Z            2
_cell_length_a                   6.961(3)
_cell_length_b                   9.190(4)
_cell_length_c                   11.691(5)
_cell_measurement_reflns_used    1984
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.875
_cell_measurement_theta_min      2.387
_cell_volume                     693.6(5)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and CAMERON (Watkin <i>et al.</i>, 1993)'
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker CCD area-detector diffractometer'
_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  0.0149
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3708
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.624
_exptl_absorpt_correction_T_max  0.6682
_exptl_absorpt_correction_T_min  0.5095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             382
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.351
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2470
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0310
_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^)+(0.0392P)^2^+0.3047P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0820
_reflns_number_gt                2007
_reflns_number_total             2470
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2356.cif
_cod_data_source_block           I
_cod_database_code               2216549
_cod_database_fobs_code          2216549