[μ-<i>N,N</i>'-Bis(2-aminoethyl)ethanediamido(2–)-κ^6^<i>N</i>,<i>N</i>',<i>O</i>:<i>O</i>',<i>N</i>'',<i>N</i>''']bis[(1<i>H</i>-imidazole-κ<i>N</i>^3^)copper(II)] diperchlorate
Li, Yan-Ping; Yang, Pin; Huang, Zi-Xiang; Xie, Fu-Xin; Acta Crystallographica Section E 60 (2004) m1425–m1427; doi:10.1107/S160053680402183X

data_2204360
_publ_section_title
;[\m-<i>N,N</i>'-Bis(2-aminoethyl)ethanediamido(2--)-\k^6^<i>N</i>,<i>N</i>',<i>O</i>:<i>O</i>',<i>N</i>'',<i>N</i>''']bis[(1<i>H</i>-imidazole-\k<i>N</i>^3^)copper(II)]
 diperchlorate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1425
_journal_page_last               m1427
_journal_paper_doi               10.1107/S160053680402183X
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Cu2 C12 H20 N8 O2] , 2Cl O4'
_chemical_formula_moiety         'C12 H20 Cl2 Cu2 N8 O10'
_chemical_formula_sum            'C12 H20 Cl2 Cu2 N8 O10'
_chemical_formula_weight         634.34
_chemical_name_common
;
[N,N'-ethylenediamide-bis(2-aminoethyl)]bis(imidazole)
dicopper(II) diperchlorate
;
_chemical_name_systematic
;
[N,N'-ethylenediamide-bis(2-aminoethyl)]bis(imidazole)
dicopper(II) diperchlorate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.741(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.7884(15)
_cell_length_b                   13.765(3)
_cell_length_c                   10.2773(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.88
_cell_measurement_theta_min      13.64
_cell_volume                     1129.1(4)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0157
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2294
_diffrn_reflns_theta_full        25.95
_diffrn_reflns_theta_max         25.95
_diffrn_reflns_theta_min         2.97
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_count 300
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.187
_exptl_absorpt_correction_T_max  0.335
_exptl_absorpt_correction_T_min  0.291
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.413
_refine_ls_extinction_coef       0.060(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2154
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0425P)^2^+0.9241P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0766
_reflns_number_gt                2058
_reflns_number_total             2154
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6262.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2204360
_cod_database_fobs_code          2204360