<i>N</i>,<i>N</i>'-Bis(4-bromobenzylidene)-2,2-dimethylpropane-1,3-diamine
Kia, Reza; Fun, Hoong-Kun; Kargar, Hadi; Acta Crystallographica Section E 65 (2009) o747–; doi:10.1107/S1600536809008113

data_2221246
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Bis(4-bromobenzylidene)-2,2-dimethylpropane-1,3-diamine
;
_journal_coeditor_code           AT2737
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o747
_journal_paper_doi               10.1107/S1600536809008113
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C19 H20 Br2 N2'
_chemical_formula_moiety         'C19 H20 Br2 N2'
_chemical_formula_sum            'C19 H20 Br2 N2'
_chemical_formula_weight         436.19
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-Bis(4-bromobenzylidene)-2,2-dimethylpropane-1,3-diamine
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.66870(10)
_cell_length_b                   7.7919(2)
_cell_length_c                   41.5932(9)
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    100
_cell_measurement_theta_max      35.47
_cell_measurement_theta_min      2.66
_cell_volume                     1837.17(7)
_computing_cell_refinement       'SAINT (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, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_diffrn_measurement_method       '\f and \w'
_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  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -71
_diffrn_reflns_number            38732
_diffrn_reflns_theta_full        37.50
_diffrn_reflns_theta_max         37.50
_diffrn_reflns_theta_min         1.96
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.413
_exptl_absorpt_correction_T_max  0.5863
_exptl_absorpt_correction_T_min  0.2293
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.037
_refine_diff_density_min         -0.605
_refine_ls_abs_structure_details 'Flack (1983), 3971 Friedel pairs'
_refine_ls_abs_structure_Flack   0.019(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         9454
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0316P)^2^+0.2032P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0785
_reflns_number_gt                7585
_reflns_number_total             9454
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2737.cif
_cod_data_source_block           I
_cod_database_code               2221246
_cod_database_fobs_code          2221246