Bis{2-[3-(cyclohexylamino)propyliminomethyl]-4-nitrophenolato}copper(II) diperchlorate
Sun, Yu-Xi; Qin, Mei; Gu, Ke-Qiang; Yang, Guang; Xie, Fei; Acta Crystallographica Section E 62 (2006) m423–m425; doi:10.1107/S1600536806002790

data_2208369
_publ_section_title
;
 Bis{2-[3-(cyclohexylamino)propyliminomethyl]-4-nitrophenolato}copper(II)
 diperchlorate
;
_journal_coeditor_code           KP6081
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m423
_journal_page_last               m425
_journal_paper_doi               10.1107/S1600536806002790
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu (C16 H23 N3 O3)2] (Cl O4)2'
_chemical_formula_moiety         'C32 H46 Cu N6 O6 2+, 2 Cl O4 -'
_chemical_formula_sum            'C32 H46 Cl2 Cu N6 O14'
_chemical_formula_weight         873.19
_chemical_name_systematic
;
Bis{2-[3-(cyclohexylamino)propyliminomethyl]-4-nitrophenolato}copper(II)
diperchlorate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 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                 119.443(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.915(3)
_cell_length_b                   8.9166(11)
_cell_length_c                   18.505(2)
_cell_measurement_reflns_used    2005
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.69
_cell_measurement_theta_min      2.444
_cell_volume                     3867.4(8)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_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  0.1053
_diffrn_reflns_av_sigmaI/netI    0.2348
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15254
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.776
_exptl_absorpt_correction_T_max  0.9771
_exptl_absorpt_correction_T_min  0.8596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1820
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.388
_refine_ls_abs_structure_details 'Flack (1983), 4656 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         8145
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.2072
_refine_ls_R_factor_gt           0.0924
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0221P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.1147
_reflns_number_gt                3489
_reflns_number_total             8145
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp6081.cif
_cod_data_source_block           I
_cod_original_cell_volume        3867.5(8)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2208369
_cod_database_fobs_code          2208369