[2-(Imidazol-4-yl)ethylamine]{[2-(imidazol-4-yl)ethyl][(1-methylimidazol-2-yl)methyl]amine}copper(II) diperchlorate
Scarpellini, Marciela; Neves, Ademir; Bortoluzzi, Adailton J.; Joussef, Antônio C.; Acta Crystallographica Section C 57 (2001) 356–358; doi:10.1107/S0108270100020254

data_2011873
_publ_section_title
;[2-(Imidazol-4-yl)ethylamine]{[2-(imidazol-4-yl)ethyl][(1-methylimidazol-2-yl)methyl]amine}copper(II)
 diperchlorate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              356
_journal_page_last               358
_journal_paper_doi               10.1107/S0108270100020254
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Cu (C5 H9 N3) (C10 H15 N5)] (Cl O4)2'
_chemical_formula_moiety         'C15 H24 Cu N8 2+ , 2Cl O4 -'
_chemical_formula_sum            'C15 H24 Cl2 Cu N8 O8'
_chemical_formula_weight         578.86
_chemical_name_systematic
;
[(2-(Imidazol-4-yl)ethylamine]{[2-(imidazol-4-yl)
ethyl][(1-methylimidazol-2-yl)methyl]amine}copper(II) diperchlorate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.54(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.785(3)
_cell_length_b                   10.211(2)
_cell_length_c                   14.054(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.44
_cell_measurement_theta_min      8.46
_cell_volume                     2351.3(8)
_computing_cell_refinement       'SET4 in CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction        'HELENA (Spek, 1996)'
_computing_molecular_graphics    'ZORTEP (Zsolnai et al., 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .942
_diffrn_measured_fraction_theta_max .942
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .026
_diffrn_reflns_av_sigmaI/netI    .069
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4335
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.215
_exptl_absorpt_correction_T_max  .793
_exptl_absorpt_correction_T_min  .690
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   '(PLATON; Spek, 1990)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          .43
_exptl_crystal_size_mid          .26
_exptl_crystal_size_min          .23
_refine_diff_density_max         .35
_refine_diff_density_min         -.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         4146
_refine_ls_number_restraints     258
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          .115
_refine_ls_R_factor_gt           .043
_refine_ls_shift/su_max          .006
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0608P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .114
_reflns_number_gt                2528
_reflns_number_total             4146
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fr1308.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0608P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0608P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2011873
_cod_database_fobs_code          2011873