Chlorido(4-methylpyridin-2-amine-κ<i>N</i>^1^)(2-{[(4-methylpyridin-2-yl)imino-κ<i>N</i>]methyl}phenolato-κ<i>O</i>)copper(II)
Bhagyaraju, Bussa; Sambasiva Rao, P.; Swu, Toka; Acta Crystallographica Section E 68 (2012) m1523–; doi:10.1107/S1600536812047198

data_2237032
_publ_section_title
;
 Chlorido(4-methylpyridin-2-amine-\k<i>N</i>^1^)(2-{[(4-methylpyridin-2-yl)imino-\k<i>N</i>]methyl}phenolato-\k<i>O</i>)copper(II)
;
_journal_coeditor_code           SU2518
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1523
_journal_paper_doi               10.1107/S1600536812047198
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu (C13 H11 N2 O) Cl (C6 H8 N2)]'
_chemical_formula_moiety         'C19 H19 Cl Cu N4 O'
_chemical_formula_sum            'C19 H19 Cl Cu N4 O'
_chemical_formula_weight         418.37
_chemical_name_systematic
;
Chlorido(4-methylpyridin-2-amine-\k<i>N</i>^1^)(2-{[(4-methylpyridin-2-
yl)imino-\k<i>N</i>]methyl}phenolato-\k<i>O</i>)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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.67(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.443(4)
_cell_length_b                   11.2197(19)
_cell_length_c                   9.4435(19)
_cell_measurement_reflns_used    2251
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      29.35
_cell_measurement_theta_min      2.82
_cell_volume                     1846.1(6)
_computing_cell_refinement       'CrysAlisPRO (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlisPRO (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlisPRO (Oxford Diffraction, 2010)'
_computing_molecular_graphics
'OLEX2 (Dolomanov <i>et al.</i>, 2009) and PLATON (Spek, 2009)'
_computing_publication_material  'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_sigmaI/netI    0.1088
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7213
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.82
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.343
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlisPro; Oxford Diffraction, 2010)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.449
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         3339
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0553
_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^)+(0.0352P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1135
_reflns_number_gt                2017
_reflns_number_total             3339
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            su2518.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2237032
_cod_database_fobs_code          2237032