Dichlorido{2-[(3,4-dimethylphenyl)iminomethyl]pyridine-κ^2^<i>N</i>,<i>N</i>'}copper(II)
Khalaj, Mehdi; Dehghanpour, Saeed; Salehzadeh, Sadegh; Mahmoudi, Ali; Acta Crystallographica Section E 67 (2011) m1624–; doi:10.1107/S160053681104390X

data_2232544
_publ_section_title
;
 Dichlorido{2-[(3,4-dimethylphenyl)iminomethyl]pyridine-\k^2^<i>N</i>,<i>N</i>'}copper(II)
;
_journal_coeditor_code           ZS2154
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1624
_journal_paper_doi               10.1107/S160053681104390X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu Cl2 (C14 H14 N2)]'
_chemical_formula_moiety         'C14 H14 Cl2 Cu N2'
_chemical_formula_sum            'C14 H14 Cl2 Cu N2'
_chemical_formula_weight         344.71
_chemical_name_systematic
;
Dichlorido{2-[(3,4-dimethylphenyl)iminomethyl]pyridine-
\k^2^<i>N</i>,<i>N</i>'}copper(II)
;
_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                67.236(2)
_cell_angle_beta                 88.513(2)
_cell_angle_gamma                81.336(2)
_cell_formula_units_Z            2
_cell_length_a                   8.1171(4)
_cell_length_b                   9.5784(4)
_cell_length_c                   10.0609(5)
_cell_measurement_reflns_used    6451
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.2
_cell_volume                     712.61(6)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      150.0(10)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offsets'
_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  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0654
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6451
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         3.18
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.893
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SORTAV; Blessing, 1995)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             350
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.832
_refine_diff_density_min         -0.623
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         3189
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0469
_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^)+(0.0585P)^2^+0.3240P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1260
_reflns_number_gt                2256
_reflns_number_total             3189
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2154.cif
_cod_data_source_block           I
_cod_database_code               2232544
_cod_database_fobs_code          2232544