<i>N</i>,<i>N</i>'-Bis(5-bromo-2-hydroxybenzylidene)-2,2-dimethylpropane-1,3-diamine
Fun, Hoong-Kun; Kia, Reza; Kargar, Hadi; Acta Crystallographica Section E 64 (2008) o1895–o1896; doi:10.1107/S160053680802816X

data_2219486
_publ_section_title
<i>N</i>,<i>N</i>'-Bis(5-bromo-2-hydroxybenzylidene)-2,2-dimethylpropane-1,3-diamine
_journal_coeditor_code           AT2626
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1895
_journal_page_last               o1896
_journal_paper_doi               10.1107/S160053680802816X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C19 H20 Br2 N2 O2'
_chemical_formula_moiety         'C19 H20 Br2 N2 O2'
_chemical_formula_sum            'C19 H20 Br2 N2 O2'
_chemical_formula_weight         468.19
_chemical_name_common
;
5,5'-Dibromo-2,2'-[1,1'-(2,2'-dimethyl-propane-1,3-diyldinitrilo)methylidyne]
diphenol
;
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-Bis(5-bromo-2-hydroxybenzylidene)-2,2-dimethylpropane-
1,3-diamine
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 99.870(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   31.7684(10)
_cell_length_b                   6.2436(2)
_cell_length_c                   38.7287(11)
_cell_measurement_reflns_used    5640
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      27.02
_cell_measurement_theta_min      2.98
_cell_volume                     7568.1(4)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0800
_diffrn_reflns_av_sigmaI/netI    0.0838
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            47391
_diffrn_reflns_theta_full        30.19
_diffrn_reflns_theta_max         30.19
_diffrn_reflns_theta_min         1.07
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.299
_exptl_absorpt_correction_T_max  0.7825
_exptl_absorpt_correction_T_min  0.2133
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3744
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.456
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         11172
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0433
_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^)+(0.0443P)^2^+4.1476P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.1104
_reflns_number_gt                6920
_reflns_number_total             11172
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2626.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2219486
_cod_database_fobs_code          2219486