Dichlorido[3-methoxymethyl-4-phenyl-5-(2-pyridyl)-4<i>H</i>-1,2,4-triazole-κ^2^<i>N</i>^1^,<i>N</i>^5^]copper(II)
Cao, Shouping; Wang, Zuoxiang; Jin, Xiaofei; Acta Crystallographica Section E 67 (2011) m1273–; doi:10.1107/S160053681103296X

data_2231662
_publ_section_title
;
 Dichlorido[3-methoxymethyl-4-phenyl-5-(2-pyridyl)-4<i>H</i>-1,2,4-triazole-\k^2^<i>N</i>^1^,<i>N</i>^5^]copper(II)
;
_journal_coeditor_code           PV2432
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1273
_journal_paper_doi               10.1107/S160053681103296X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu Cl2 (C15 H14 N4 O)]'
_chemical_formula_moiety         'C15 H14 Cl2 Cu N4 O'
_chemical_formula_sum            'C15 H14 Cl2 Cu N4 O'
_chemical_formula_weight         400.74
_chemical_name_systematic
;
Dichlorido[3-methoxymethyl-4-phenyl-5-(2-pyridyl)-4<i>H</i>-1,2,4-
triazole-\k^2^<i>N</i>^1^,<i>N</i>^5^]copper(II)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                   16.6512(11)
_cell_length_b                   11.2056(7)
_cell_length_c                   17.9966(11)
_cell_measurement_reflns_used    9999
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.2775
_cell_measurement_theta_min      2.466
_cell_volume                     3357.9(4)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0523
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22829
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.26
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.627
_exptl_absorpt_correction_T_max  0.8287
_exptl_absorpt_correction_T_min  0.7924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.295
_refine_ls_extinction_coef       0.00051(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3043
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0297P)^2^+1.3987P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0683
_reflns_number_gt                2288
_reflns_number_total             3043
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2432.cif
_cod_data_source_block           I
_cod_database_code               2231662
_cod_database_fobs_code          2231662