Crystal structure of bis(2-{[(3-bromopropyl)imino]methyl}phenolato-κ^2^<i>N</i>,<i>O</i>)copper(II)
Ourari, Ali; Zoubeidi, Chahinaz; Bouacida, Sofiane; Derafa, Wassila; Merazig, Hocine; Acta Crystallographica Section E 71 (2015) m33–m34; doi:10.1107/S2056989015001309

data_2240418
_publ_section_title
;
 Crystal structure of
 bis(2-{[(3-bromopropyl)imino]methyl}phenolato-\k^2^<i>N</i>,<i>O</i>)copper(II)
;
_journal_coeditor_code           WM5116
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m33
_journal_page_last               m34
_journal_paper_doi               10.1107/S2056989015001309
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Cu (C10 H11 Br1 N1 O1)2]'
_chemical_formula_moiety         'C20 H22 Br2 Cu N2 O2'
_chemical_formula_sum            'C20 H22 Br2 Cu N2 O2'
_chemical_formula_weight         545.75
_chemical_name_systematic
;
Bis(2-{[(3-bromopropyl)imino]methyl}phenolato-\k^2^<i>N</i>,<i>O</i>)copper(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_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 104.900(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.6478(4)
_cell_length_b                   7.1990(3)
_cell_length_c                   13.9283(5)
_cell_measurement_reflns_used    3645
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.65
_cell_measurement_theta_min      3.21
_cell_volume                     1031.75(7)
_computing_cell_refinement
;
SAINT (Bruker, 2011)
;
_computing_data_collection
;
APEX2 (Bruker, 2011)
;
_computing_data_reduction
;
SAINT (Bruker, 2011)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg,
2001)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2002 (Burla <i>et al.</i>,  2005)
;
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8212
_diffrn_reflns_theta_full        28.46
_diffrn_reflns_theta_max         28.46
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    4.948
_exptl_absorpt_correction_T_max  0.796
_exptl_absorpt_correction_T_min  0.677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2011)
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             542.0
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.579
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         2594
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0419P)^2^+0.8205P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0888
_reflns_number_gt                2088
_reflns_number_total             2594
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm5116sup1.cf
_cod_data_source_block           I
_cod_database_code               2240418
_cod_database_fobs_code          2240418