Bis[3-ethyl-4-(4-methoxyphenyl)-5-(2-pyridyl)-4<i>H</i>-1,2,4-triazole-κ^2^<i>N</i>^1^,<i>N</i>^5^]bis(perchlorato-κO)copper(II) acetonitrile disolvate
Huang, Liaocheng; Wang, Zuoxiang; Zhang, Xiaoming; Wu, Pingfeng; Acta Crystallographica Section E 64 (2008) m741–m742; doi:10.1107/S1600536808012026

data_2218119
_publ_section_title
;Bis[3-ethyl-4-(4-methoxyphenyl)-5-(2-pyridyl)-4<i>H</i>-1,2,4-triazole-\k^2^<i>N</i>^1^,<i>N</i>^5^]bis(perchlorato-\kO)copper(II)
 acetonitrile disolvate
;
_journal_coeditor_code           GK2140
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m741
_journal_page_last               m742
_journal_paper_doi               10.1107/S1600536808012026
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu (Cl O4)2 (C16 H16 N4 O)2], 2C2 H3 N'
_chemical_formula_moiety         'C32 H32 Cl2 Cu N8 O10, 2(C2 H3 N)'
_chemical_formula_sum            'C36 H38 Cl2 Cu N10 O10'
_chemical_formula_weight         905.21
_chemical_name_systematic
;
Bis[3-ethyl-4-(4-methoxyphenyl)-5-(2-pyridyl)-4H-1,2,4-triazole-
\k^2^<i>N</i>^1^,<i>N</i>^5^]bis(perchlorato-\kO)copper(II) acetonitrile
disolvate
;
_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                100.516(7)
_cell_angle_beta                 101.067(4)
_cell_angle_gamma                98.780(4)
_cell_formula_units_Z            1
_cell_length_a                   8.3286(11)
_cell_length_b                   9.1266(14)
_cell_length_c                   14.225(2)
_cell_measurement_reflns_used    2714
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.08
_cell_volume                     1023.4(3)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL/PC (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku Mercury2'
_diffrn_measurement_method       \w
_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  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8302
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.732
_exptl_absorpt_correction_T_max  0.867
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2005)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             467
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.544
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3565
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0391
_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^)+(0.0739P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1202
_reflns_number_gt                3170
_reflns_number_total             3565
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2140.cif
_cod_data_source_block           I
_cod_database_code               2218119
_cod_database_fobs_code          2218119