Bis[4-(4-methoxyphenyl)-3-methyl-5-(2-pyridyl)-4<i>H</i>-1,2,4-triazole-κ<i>N</i>^1^]bis(salicylato-κ<i>O</i>)copper(II) methanol disolvate
An-Yu Zhou; Zuo-Xiang Wang; Yan Lan; Lu-Tong Yuan; Chun-Yi Liu; Acta Crystallographica Section E 62 (2006) m591–m592; doi:10.1107/S1600536806001784

data_2208435
_publ_section_title
;Bis[4-(4-methoxyphenyl)-3-methyl-5-(2-pyridyl)-4<i>H</i>-1,2,4-triazole-\k<i>N</i>^1^]bis(salicylato-\k<i>O</i>)copper(II)
 methanol disolvate
;
_journal_coeditor_code           TK6302
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m591
_journal_page_last               m592
_journal_paper_doi               10.1107/S1600536806001784
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu (C7 H5 O3)2 (C15 H14 N4 O)2] , 2C H4 O'
_chemical_formula_moiety         'C44 H38 Cu N8 O8 , 2C H4 O'
_chemical_formula_sum            'C46 H46 Cu N8 O10'
_chemical_formula_weight         934.45
_chemical_name_systematic
;
Bis[4-(4-methoxyphenyl)-3-methyl-5-(2-pyridyl)-4H-1,2,4-triazole-\kN^1^]-
bis(salicylato-\kO)copper(II) methanol disolvate
;
_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           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 100.579(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.643(3)
_cell_length_b                   14.638(2)
_cell_length_c                   17.715(3)
_cell_measurement_reflns_used    895
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.6
_cell_measurement_theta_min      2.7
_cell_volume                     2203.1(9)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.055
_diffrn_reflns_av_sigmaI/netI    0.073
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11519
_diffrn_reflns_theta_full        26.0
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.34
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.565
_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             974
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4265
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.085
_refine_ls_R_factor_gt           0.058
_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^)+(0.0614P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.123
_refine_ls_wR_factor_ref         0.129
_reflns_number_gt                2913
_reflns_number_total             4265
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk6302.cif
_cod_data_source_block           I
_cod_original_cell_volume        2203.3(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2208435
_cod_database_fobs_code          2208435