(Azido-κ<i>N</i>){(<i>E</i>)-2-[1-(pyridin-2-yl)ethylideneamino]phenolato-κ^3^<i>N</i>,<i>N</i>',<i>O</i>}copper(II)
Datta, Amitabha; Clegg, Jack K.; Huang, Jui-Hsien; Sheu, Shiann-Cherng; Acta Crystallographica Section E 69 (2013) m468–; doi:10.1107/S1600536813019570

data_2238398
_publ_section_title
;
 (Azido-\k<i>N</i>){(<i>E</i>)-2-[1-(pyridin-2-yl)ethylideneamino]phenolato-\k^3^<i>N</i>,<i>N</i>',<i>O</i>}copper(II)
;
_journal_coeditor_code           LR2111
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m468
_journal_paper_doi               10.1107/S1600536813019570
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cu (C13 H11 Cu N2 O) (N3)]'
_chemical_formula_moiety         'C13 H11 Cu N5 O'
_chemical_formula_sum            'C13 H11 Cu N5 O'
_chemical_formula_weight         316.81
_chemical_name_systematic
(Azido-\k<i>N</i>){(<i>E</i>)-2-[1-(pyridin-2-yl)ethylideneamino]phenolato-\k^3^<i>N</i>,<i>N</i>',<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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.810(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.5881(3)
_cell_length_b                   10.1576(3)
_cell_length_c                   18.3884(7)
_cell_measurement_reflns_used    2697
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      71.8622
_cell_measurement_theta_min      4.3491
_cell_volume                     1229.06(8)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 2012) and WinGX-32 (Farrugia, 2012)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16.1183
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type
'Agilent Xcalibur Gemini ultra diffractometer with Eos detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4723
_diffrn_reflns_theta_full        72.01
_diffrn_reflns_theta_max         72.01
_diffrn_reflns_theta_min         4.82
_exptl_absorpt_coefficient_mu    2.543
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2011)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.5645
_exptl_crystal_size_mid          0.3051
_exptl_crystal_size_min          0.0405
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.404
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2357
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0319
_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^)+(0.0589P)^2^+0.5226P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0923
_reflns_number_gt                2180
_reflns_number_total             2357
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lr2111.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2238398
_cod_database_fobs_code          2238398