Crystal structures of a copper(II) and the isotypic nickel(II) and palladium(II) complexes of the ligand (<i>E</i>)-1-[(2,4,6-tribromophenyl)diazenyl]naphthalen-2-ol
Chetioui, Souheyla; Rouag, Djamil-Azzeddine; Djukic, Jean-Pierre; Bochet, Christian G.; Touzani, Rachid; Bailly, Corinne; Crochet, Aurélien; Fromm, Katharina M.; Acta Crystallographica Section E 72 (2016) 1093–1098; doi:10.1107/S205698901601080X

data_2241764
_publ_section_title
;
 Crystal structures of a copper(II) and the isotypic nickel(II) and
 palladium(II) complexes of the ligand
 (<i>E</i>)-1-[(2,4,6-tribromophenyl)diazenyl]naphthalen-2-ol
;
_journal_coeditor_code           SU5299
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1093
_journal_page_last               1098
_journal_paper_doi               10.1107/S205698901601080X
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Ni (C16 H8 Br3 N2 O)2]'
_chemical_formula_moiety         'C32 H16 Br6 N4 Ni O2'
_chemical_formula_sum            'C32 H16 Br6 N4 Ni O2'
_chemical_formula_weight         1026.66
_chemical_name_systematic
;
Bis{(<i>E</i>)-1-[(2,4,6-tribromophenyl)diazenyl]naphthalen-2-olato}nickel(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 107.820(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.0909(6)
_cell_length_b                   12.4571(6)
_cell_length_c                   12.5382(7)
_cell_measurement_reflns_used    7253
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     1649.17(15)
_computing_cell_refinement
;
Denzo (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
COLLECT (Nonius, 1998)
;
_computing_data_reduction
;
Denzo (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS-2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0941
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11360
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.448
_diffrn_reflns_theta_min         2.941
_exptl_absorpt_coefficient_mu    7.894
_exptl_absorpt_correction_T_max  0.31710
_exptl_absorpt_correction_T_min  0.15056
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(MULABS; Spek, 2009)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.067
_exptl_crystal_description       prism
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.662
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3745
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0340P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0957
_reflns_number_gt                2214
_reflns_number_total             3745
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5299sup1.cif
_cod_data_source_block           II
_cod_database_code               2241764
_cod_database_fobs_code          2241764
_shelx_hkl_checksum              99026
_shelx_res_checksum              72269
_shelxl_version_number           .2013