Bis[4,5-dimethyl-2-(2-pyridyl)-1<i>H</i>-imidazole-κ^2^<i>N</i>^2^,<i>N</i>^3^](1<i>H</i>-imidazole-κ<i>N</i>^3^)copper(II) bis(perchlorate)
Liu, Chunyi; Zhou, Anyu; Wang, Songpei; Chen, Zhengping; Acta Crystallographica Section E 64 (2008) m914–m915; doi:10.1107/S1600536808017273

data_2218747
_publ_section_title
;Bis[4,5-dimethyl-2-(2-pyridyl)-1<i>H</i>-imidazole-\k^2^<i>N</i>^2^,<i>N</i>^3^](1<i>H</i>-imidazole-\k<i>N</i>^3^)copper(II)
 bis(perchlorate)
;
_journal_coeditor_code           KJ2084
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m914
_journal_page_last               m915
_journal_paper_doi               10.1107/S1600536808017273
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu (C3 H4 N2) (C10 H11 N3)2] (Cl O4)2'
_chemical_formula_moiety         'C23 H26 Cu N8 2+, 2(Cl O4 -)'
_chemical_formula_sum            'C23 H26 Cl2 Cu N8 O8'
_chemical_formula_weight         676.96
_chemical_name_systematic
;
Bis[4,5-dimethyl-2-(2-pyridyl)-1H-imidazole-\k^2^<i>N</i>^2^,<i>N</i>^3^](1H-
imidazole-\k<i>N</i>^3^)copper(II) bis(perchlorate)
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.6374(5)
_cell_length_b                   14.6374(5)
_cell_length_c                   27.3945(14)
_cell_measurement_reflns_used    8320
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.83
_cell_measurement_theta_min      2.46
_cell_volume                     5869.4(4)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            32170
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.986
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bipyramid
_exptl_crystal_F_000             2776
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.635
_refine_ls_abs_structure_details 'Flack (1983), 2433 Friedel pairs'
_refine_ls_abs_structure_Flack   0.013(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         5775
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0484
_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^)+(0.049P)^2^+5.1204P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1168
_reflns_number_gt                5315
_reflns_number_total             5775
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            kj2084.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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 'Tetragonal' changed to 'tetragonal'
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_database_code               2218747
_cod_database_fobs_code          2218747