{2-(4,7-Dimethyl-1,4,7-triazacyclonon-1-yl)-<i>N</i>-methyl-<i>N</i>-[(1-methylbenzimidazol-2-yl)methyl]ethylamine}copper(II) bis(perchlorate)
Daly, Robert I.; Hockless, David C. R.; Taylor, Max R.; Martin, Lisandra L.; Acta Crystallographica Section E 57 (2001) m355–m356; doi:10.1107/S1600536801011540

data_2200471
_publ_section_title
;{2-(4,7-Dimethyl-1,4,7-triazacyclonon-1-yl)-<i>N</i>-methyl-<i>N</i>-[(1-methylbenzimidazol-2-yl)methyl]ethylamine}copper(II)
 bis(perchlorate)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m355
_journal_page_last               m356
_journal_paper_doi               10.1107/S1600536801011540
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Cu (C20 H34 N6)](Cl O4)2'
_chemical_formula_moiety         'C20 H34 Cu N6 2+, 2Cl O4 1-'
_chemical_formula_sum            'C20 H34 Cl2 Cu N6 O8'
_chemical_formula_weight         620.98
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.978(2)
_cell_length_b                   16.518(2)
_cell_length_c                   23.950(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    213.2
_cell_measurement_theta_max      49.8
_cell_measurement_theta_min      48.6
_cell_volume                     5134.2(13)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1992)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1992-1997)'
_computing_molecular_graphics    'Xtal3.4 PIG ORTEP'
_computing_publication_material  'Xtal3.4 BONDLA CIFIO'
_computing_structure_refinement  'Xtal3.4 CRYLSQ (Hall et al., 1995)'
_computing_structure_solution    'PATTYy in DIRDIF92 (Beurskens et al., 1992)'
_diffrn_ambient_temperature      213.2
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Rigaku AFC-6R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4291
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        60.07
_diffrn_reflns_theta_max         60.07
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        .54
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.637
_exptl_absorpt_correction_T_max  .483
_exptl_absorpt_correction_T_min  .382
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_meas      ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2584.00
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .28
_exptl_crystal_size_min          .20
_refine_diff_density_max         1.195
_refine_diff_density_min         -.547
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.377
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         3263
_refine_ls_R_factor_gt           .054
_refine_ls_shift/su_max          .0003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'calc w=1/[\s^2^(Fo^2^)+(0.1Fo^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .165
_reflns_number_gt                3263
_reflns_number_total             3823
_reflns_threshold_expression     Fsqd>1.5\s(Fsqd)
_cod_data_source_file            cv6040.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        5134.0(10)
_cod_original_formula_sum        'C20 H34 Cl2 Cu N6 O8 '
_cod_database_code               2200471
_cod_database_fobs_code          2200471