Azido{2-bromo-4-chloro-6-[2-(diethylamino)ethyliminomethyl]phenolato-κ^3^<i>N</i>,<i>N</i>',<i>O</i>}copper(II)
Jian-Ying Miao; Acta Crystallographica Section E 62 (2006) m3112–m3114; doi:10.1107/S1600536806043522

data_2210861
_publ_section_title
Azido{2-bromo-4-chloro-6-[2-(diethylamino)ethyliminomethyl]phenolato-\k^3^<i>N</i>,<i>N</i>',<i>O</i>}copper(II)
_journal_coeditor_code           AT2132
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3112
_journal_page_last               m3114
_journal_paper_doi               10.1107/S1600536806043522
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu (C13 H17 Br Cl N2 O) (N3)]'
_chemical_formula_moiety         'C13 H17 Br Cl Cu N5 O'
_chemical_formula_sum            'C13 H17 Br Cl Cu N5 O'
_chemical_formula_weight         438.22
_chemical_name_systematic
;
Azido[2-bromo-4-chloro-6-[2-(diethylamino)ethyliminomethyl]phenolato-
\k^3^N,N',O]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                 92.465(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.5410(10)
_cell_length_b                   9.7210(10)
_cell_length_c                   9.843(2)
_cell_measurement_reflns_used    2543
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.9
_cell_measurement_theta_min      2.4
_cell_volume                     1676.8(4)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0472
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13720
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         1.16
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.852
_exptl_absorpt_correction_T_max  0.4228
_exptl_absorpt_correction_T_min  0.3720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.511
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3637
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0363
_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^)+(0.0464P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0870
_reflns_number_gt                2432
_reflns_number_total             3637
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2132.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2210861
_cod_database_fobs_code          2210861