Crystal structure of 2,12-dibromo-5,15-dihexyl-5,15-dihydrobenzo [1,2-b:5,6-c′]dicarbazole, C38H38Br2N2
Feng, Ying; Guo, Wei; Liu, Zhi; Luo, Xinyu; Zhang, Dingchao; Li, Li; Hu, Zhenhao; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 809–811; doi:10.1515/ncrs-2018-0020

data_8106304
_publ_section_title
;
 Crystal structure of 2,12-dibromo-5,15-dihexyl-5,15-dihydrobenzo
 [1,2-b:5,6-c&#x2032;]dicarbazole, C38H38Br2N2
;
_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              809
_journal_page_last               811
_journal_paper_doi               10.1515/ncrs-2018-0020
_journal_volume                  233
_journal_year                    2018
_chemical_formula_moiety         'C38 H38 Br2 N2'
_chemical_formula_sum            'C38 H38 Br2 N2'
_chemical_formula_weight         682.52
_chemical_name_common
;
2,12-dibromo-5,15-dihexyl-5,15-dihydrobenzo [1,2-b:5,6-c']dicarbazole
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.1190(10)
_cell_angle_beta                 97.9920(10)
_cell_angle_gamma                106.9950(10)
_cell_formula_units_Z            2
_cell_length_a                   8.2069(11)
_cell_length_b                   11.9435(15)
_cell_length_c                   16.817(2)
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.30
_cell_measurement_theta_min      2.21
_cell_volume                     1559.5(3)
_computing_cell_refinement       'Bruker SAINT (Bruker, 2005) [1]'
_computing_data_collection       'Bruker APEX2 (Bruker, 2005) [1]'
_computing_data_reduction        'Bruker SAINT (Bruker, 2005) [1]'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 2005) [1]'
_computing_publication_material  'Bruker SHELXTL (Bruker, 2005) [1]'
_computing_structure_refinement  'SHELXL-2014/7 [2]'
_computing_structure_solution    'SHELXL-2014/7 [2]'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17971
_diffrn_reflns_theta_full        27.30
_diffrn_reflns_theta_max         27.30
_diffrn_reflns_theta_min         2.12
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.629
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 Software Suite (Bruker, 2005) [1]'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.573
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.195
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.800
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         6960
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.800
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1025
_reflns_number_gt                6065
_reflns_number_total             6960
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2018-0020_suppl.cif
_cod_data_source_block           gv004
_cod_original_cell_volume        1559.5(4)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8106304
_shelx_res_checksum              78963