(Salicylato)[tris(1-methyl-1<i>H</i>-benzimidazol-2-ylmethyl)amine]copper(II) perchlorate dimethylformamide disolvate
Huilu Wu; Ruirui Yun; Jian Ding; Jingkun Yuan; Acta Crystallographica Section E 64 (2008) m19–m19; doi:10.1107/S1600536807061661

data_2217334
_publ_section_title
;(Salicylato)[tris(1-methyl-1<i>H</i>-benzimidazol-2-ylmethyl)amine]copper(II)
 perchlorate dimethylformamide disolvate
;
_journal_coeditor_code           TK2203
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m19
_journal_page_last               m19
_journal_paper_doi               10.1107/S1600536807061661
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Cu (C7 H5 O3) (C27 H27 N7)] Cl O4, 2C3 H7 N O'
_chemical_formula_moiety         'C34 H32 Cu N7 O3 +, Cl O4 -, 2(C3 H7 N O)'
_chemical_formula_sum            'C40 H46 Cl Cu N9 O9'
_chemical_formula_weight         895.85
_chemical_name_systematic
;
(Salicylato)[tris(1-methyl-1H-benzimidazol-2-ylmethyl)amine]copper(II)
perchlorate dimethylformamide disolvate
;
_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                85.7210(10)
_cell_angle_beta                 70.8860(10)
_cell_angle_gamma                76.5030(10)
_cell_formula_units_Z            2
_cell_length_a                   12.3507(4)
_cell_length_b                   12.6632(5)
_cell_length_c                   14.4152(4)
_cell_measurement_reflns_used    18119
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     2071.40(12)
_computing_cell_refinement       'RAPID-AUTO (Rigaku/MSC, 2004)'
_computing_data_collection       'RAPID-AUTO (Rigaku/MSC, 2004)'
_computing_data_reduction        'RAPID-AUTO (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku R-axis Spider'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_av_sigmaI/netI    0.025
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17142
_diffrn_reflns_theta_full        25.5
_diffrn_reflns_theta_max         25.5
_diffrn_reflns_theta_min         3.2
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.658
_exptl_absorpt_correction_T_max  0.783
_exptl_absorpt_correction_T_min  0.718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Higashi, 1995)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             934
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.39
_refine_diff_density_max         0.88
_refine_diff_density_min         -0.86
_refine_ls_extinction_coef       0.0075(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         7660
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.051
_refine_ls_R_factor_gt           0.048
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0705P)^2^+2.6589P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.132
_refine_ls_wR_factor_ref         0.134
_reflns_number_gt                7110
_reflns_number_total             7660
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2203.cif
_cod_data_source_block           I
_cod_database_code               2217334
_cod_database_fobs_code          2217334