3,3'-Dibromo-4,4'-[(1<i>R</i>,2<i>R</i>)-cyclohexane-1,2-diyldiimino]dipent-3-en-2-one
Zhang, Yun-Qian; Zhang, Qi-Long; Zhu, Bi-Xue; Acta Crystallographica Section E 65 (2009) o203–o204; doi:10.1107/S1600536808043213

data_2220406
_publ_section_title
3,3'-Dibromo-4,4'-[(1<i>R</i>,2<i>R</i>)-cyclohexane-1,2-diyldiimino]dipent-3-en-2-one
_journal_coeditor_code           AT2694
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o203
_journal_page_last               o204
_journal_paper_doi               10.1107/S1600536808043213
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'C16 H24 Br2 N2 O2'
_chemical_formula_sum            'C16 H24 Br2 N2 O2'
_chemical_formula_weight         436.19
_chemical_name_systematic
;
3,3'-Dibromo-4,4'-[(1<i>R</i>,2<i>R</i>)-cyclohexane-1,2-
diyldiimino]dipent-3-en-2-one
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 99.122(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.249(5)
_cell_length_b                   9.350(6)
_cell_length_c                   21.82(2)
_cell_measurement_reflns_used    5587
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      0.95
_cell_volume                     1863(2)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0546
_diffrn_reflns_av_sigmaI/netI    0.1004
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12101
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         0.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.359
_exptl_absorpt_correction_T_max  0.5422
_exptl_absorpt_correction_T_min  0.4613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.422
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         3433
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0413P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0957
_reflns_number_gt                1894
_reflns_number_total             3433
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            at2694.cif
_cod_data_source_block           I
_cod_original_cell_volume        1863(3)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2220406
_cod_database_fobs_code          2220406