Chlorido(1,10-phenanthroline)(1<i>H</i>-1,2,4-triazole-3-carboxylato)copper(II)
Zhu, Jie; Yin, Xian-Hong; Zhang, Shan-Shan; Zhao, Kai; Lin, Cui-Wu; Acta Crystallographica Section E 64 (2008) m71–m71; doi:10.1107/S160053680706299X

data_2217337
_publ_section_title
Chlorido(1,10-phenanthroline)(1<i>H</i>-1,2,4-triazole-3-carboxylato)copper(II)
_journal_coeditor_code           TK2217
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m71
_journal_page_last               m71
_journal_paper_doi               10.1107/S160053680706299X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu (C3 H2 N3 O2) Cl (C12 H8 N2)]'
_chemical_formula_moiety         'C15 H10 Cl Cu N5 O2'
_chemical_formula_sum            'C15 H10 Cl Cu N5 O2'
_chemical_formula_weight         391.27
_chemical_name_systematic
Chlorido(1,10-phenanthroline)(1<i>H</i>-1,2,4-triazole-3-carboxylato)copper(II)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 113.836(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.7302(16)
_cell_length_b                   17.562(3)
_cell_length_c                   14.299(2)
_cell_measurement_reflns_used    4070
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.9
_cell_measurement_theta_min      2.8
_cell_volume                     2924.1(7)
_computing_cell_refinement       'SMART (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.038
_diffrn_reflns_av_sigmaI/netI    0.048
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14193
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.8
_exptl_absorpt_coefficient_mu    1.696
_exptl_absorpt_correction_T_max  0.503
_exptl_absorpt_correction_T_min  0.467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            dark-blue
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.47
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5142
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.070
_refine_ls_R_factor_gt           0.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0357P)^2^+2.079P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.074
_refine_ls_wR_factor_ref         0.096
_reflns_number_gt                3277
_reflns_number_total             5142
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2217.cif
_cod_data_source_block           I
_cod_original_cell_volume        2924.2(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2217337
_cod_database_fobs_code          2217337