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_2241765
_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          '[Pd (C16 H8 Br3 N2 O)2]'
_chemical_formula_moiety         'C32 H16 Br6 N4 O2 Pd'
_chemical_formula_sum            'C32 H16 Br6 N4 O2 Pd'
_chemical_formula_weight         1074.35
_chemical_name_systematic
Bis{(<i>E</i>)-1-[(2,4,6-tribromophenyl)diazenyl]naphthalen-2-olato}palladium(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-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 107.749(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.1896(8)
_cell_length_b                   12.4540(8)
_cell_length_c                   12.5511(9)
_cell_measurement_reflns_used    3651
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      22.34
_cell_measurement_theta_min      2.14
_cell_volume                     1665.8(2)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material
'SHELXL-2014 (Sheldrick, 2015) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         Genix-Cu,3D
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.1416
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13003
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         67.684
_diffrn_reflns_theta_min         5.463
_exptl_absorpt_coefficient_mu    13.229
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULABS; Spek, 2009)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    2.142
_exptl_crystal_description       'square plate'
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.875
_refine_diff_density_min         -1.098
_refine_ls_extinction_coef       0.0040(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         2895
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0572
_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^)+(0.1019P)^2^+0.8121P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1550
_refine_ls_wR_factor_ref         0.1698
_reflns_number_gt                2371
_reflns_number_total             2895
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5299sup1.cif
_cod_data_source_block           III
_cod_database_code               2241765
_cod_database_fobs_code          2241765
_shelx_estimated_absorpt_t_min   0.109
_shelx_estimated_absorpt_t_max   0.504
_shelx_hkl_checksum              48792
_shelx_res_checksum              39523
_shelxl_version_number           2014/6