Aqua[tris(1<i>H</i>-benzimidazol-2-ylmethyl)amine]copper(II) bis(perchlorate) 4-nitropyridine <i>N</i>-oxide monohydrate
Hui-Lu Wu; Wen-Kui Dong; Ying Chen; Acta Crystallographica Section E 62 (2006) m1708–m1710; doi:10.1107/S1600536806023087

data_2209588
_publ_section_title
;
 Aqua[tris(1<i>H</i>-benzimidazol-2-ylmethyl)amine]copper(II)
 bis(perchlorate) 4-nitropyridine <i>N</i>-oxide monohydrate
;
_journal_coeditor_code           LH2074
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1708
_journal_page_last               m1710
_journal_paper_doi               10.1107/S1600536806023087
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Cu (C24 H21 N7) (H2 O)] (Cl O4)2, C5 H4 N2 O3, H2 O'
_chemical_formula_moiety         'C29 H27 Cu1 N9 O4 2+, 2Cl O4 -, H2 O'
_chemical_formula_sum            'C29 H29 Cl2 Cu N9 O13'
_chemical_formula_weight         846.05
_chemical_name_systematic
;
Aqua[tris(1H-benzimidazol-2-ylmethyl)amine]copper(II) bis(perchlorate)
4-nitropyridine N-oxide monohydrate
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 114.9130(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.986(3)
_cell_length_b                   24.134(6)
_cell_length_c                   14.226(3)
_cell_measurement_reflns_used    2202
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18.25
_cell_measurement_theta_min      2.31
_cell_volume                     3732.2(15)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and PLATON (Spek, 2003)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0118
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            19956
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.802
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            blue--green
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tetragonal
_exptl_crystal_F_000             1732
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.338
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         7345
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0446
_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^)+(0.07P)^2^+1.99P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1310
_reflns_number_gt                5401
_reflns_number_total             7345
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2074.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2209588
_cod_database_fobs_code          2209588