Azido{2,4-dibromo-6-[(2-diethylaminoethylimino)methyl]phenolato}nickel(II)
Kun Li; Shan-Shan Huang; Bao-Jing Zhang; Yun-Peng Diao; Acta Crystallographica Section E 63 (2007) m2291–m2291; doi:10.1107/S1600536807037592

data_2214937
_publ_section_title
;
 Azido{2,4-dibromo-6-[(2-diethylaminoethylimino)methyl]phenolato}nickel(II)
;
_journal_coeditor_code           AT2359
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2291
_journal_page_last               m2291
_journal_paper_doi               10.1107/S1600536807037592
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni (C13 H17 Br2 N2 O) (N3)]'
_chemical_formula_moiety         'C13 H17 Br2 N5 Ni O'
_chemical_formula_sum            'C13 H17 Br2 N5 Ni O'
_chemical_formula_weight         477.85
_chemical_name_systematic
;
Azido{2,4-dibromo-6-[(2-diethylaminoethylimino)methyl]phenolato}nickel(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                 96.122(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.565(2)
_cell_length_b                   9.9972(14)
_cell_length_c                   10.1889(15)
_cell_measurement_reflns_used    2309
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.3
_cell_volume                     1677.7(4)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9529
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.38
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.927
_exptl_absorpt_correction_T_max  0.4151
_exptl_absorpt_correction_T_min  0.3836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.892
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.583
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3640
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0359
_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^)+(0.0338P)^2^+0.1742P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0797
_reflns_number_gt                2428
_reflns_number_total             3640
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2359.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214937
_cod_database_fobs_code          2214937