Bis[3-ethyl-4-(4-methylphenyl)-5-(2-pyridyl)-4<i>H</i>-1,2,4-triazole-κ^2^<i>N</i>,<i>N</i>']copper(II) bis(perchlorate)
Pingfeng Wu; Zuoxiang Wang; Bugao Zhou; Liaocheng Huang; Acta Crystallographica Section E 63 (2007) m3060–m3060; doi:10.1107/S1600536807057686

data_2216343
_publ_section_title
;Bis[3-ethyl-4-(4-methylphenyl)-5-(2-pyridyl)-4<i>H</i>-1,2,4-triazole-\k^2^<i>N</i>,<i>N</i>']copper(II)
 bis(perchlorate)
;
_journal_coeditor_code           CF2155
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3060
_journal_page_last               m3060
_journal_paper_doi               10.1107/S1600536807057686
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C16 H16 N4)2] (Cl O4)2'
_chemical_formula_moiety         'C32 H32 Cl2 Cu N8 O8'
_chemical_formula_sum            'C32 H32 Cl2 Cu N8 O8'
_chemical_formula_weight         791.10
_chemical_name_systematic
;
Bis[3-ethyl-4-(4-methylphenyl)-5-(2-pyridyl)-4H-1,2,4-triazole-\
\k^2^N,N']copper(II) bis(perchlorate)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.374(3)
_cell_angle_beta                 102.689(3)
_cell_angle_gamma                107.041(2)
_cell_formula_units_Z            1
_cell_length_a                   8.0113(14)
_cell_length_b                   8.3126(14)
_cell_length_c                   14.215(3)
_cell_measurement_reflns_used    1954
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.86
_cell_measurement_theta_min      2.64
_cell_volume                     856.4(3)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXTL (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0791
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4686
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    0.857
_exptl_absorpt_correction_T_max  0.861
_exptl_absorpt_correction_T_min  0.808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             407
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.821
_refine_diff_density_min         -0.472
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         3294
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0584
_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^)+(0.0658P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1271
_reflns_number_gt                2297
_reflns_number_total             3294
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf2155.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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               2216343
_cod_database_fobs_code          2216343