Crystal structure, characterization and Hirshfeld analysis of bis{(<i>E</i>)-1-[(2,4,6-tribromophenyl)diazenyl]naphthalen-2-olato}copper(II) dimethyl sulfoxide monosolvate
Chetioui, Souheyla; Bougueria, Hassiba; Brihi, Ouarda; Boutebdja, Mehdi; Bouroumane, Nadia; Merazig, Hocine; Touzani, Rachid; Acta Crystallographica Section E 76 (2020) 382–386; doi:10.1107/S2056989020001863

data_2243297
_publ_section_title
;
 Crystal structure, characterization and Hirshfeld analysis of
 bis{(<i>E</i>)-1-[(2,4,6-tribromophenyl)diazenyl]naphthalen-2-olato}copper(II)
 dimethyl sulfoxide monosolvate
;
_journal_coeditor_code           TX2018
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              382
_journal_page_last               386
_journal_paper_doi               10.1107/S2056989020001863
_journal_volume                  76
_journal_year                    2020
_chemical_compound_source        'synthesis as described'
_chemical_formula_iupac          '[Cu (C16 H8 Br3 N2 O1)2], C2 H6 O S'
_chemical_formula_moiety         'C32 H16 Br6 Cu N4 O2, C2 H6 O S'
_chemical_formula_sum            'C34 H22 Br6 Cu N4 O3 S'
_chemical_formula_weight         1109.61
_chemical_name_systematic
;
Bis{(<i>E</i>)-1-[(2,4,6-tribromophenyl)diazenyl]naphthalen-2-olato}copper(II)
dimethyl sulfoxide monosolvate
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 92.491(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9922(14)
_cell_length_b                   16.461(3)
_cell_length_c                   24.835(4)
_cell_measurement_reflns_used    3926
_cell_measurement_temperature    150
_cell_measurement_theta_max      20.37
_cell_measurement_theta_min      2.61
_cell_volume                     3672.6(11)
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_collection       'APEX2 (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.107
_diffrn_reflns_av_unetI/netI     0.0990
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            6872
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.49
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    7.220
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.996
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             2132
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.497
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         6872
_refine_ls_number_restraints     150
_refine_ls_restrained_S_all      0.915
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0347P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0985
_reflns_number_gt                3962
_reflns_number_total             6872
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tx2018sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2243297
_cod_database_fobs_code          2243297