Crystal structure of 5,15-dihexyl-5,15-dihydrobenzo[2,1-<i>b</i>:4,3-<i>c</i>']dicarbazole hexane 0.375-solvate
Zhang, Dingchao; Shi, Longqiang; Liu, Zhi; Li, Li; Hu, Zhenhao; Cui, Deliang; Yang, Jing; Acta Crystallographica Section E 74 (2018) 1605–1608; doi:10.1107/S2056989018014512

data_2242689
_publ_section_title
;
 Crystal structure of
 5,15-dihexyl-5,15-dihydrobenzo[2,1-<i>b</i>:4,3-<i>c</i>']dicarbazole
 hexane 0.375-solvate
;
_journal_coeditor_code           EX2015
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1605
_journal_page_last               1608
_journal_paper_doi               10.1107/S2056989018014512
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C38 H40 N2, 0.375C6 H14'
_chemical_formula_moiety         'C38 H40 N2, 0.375(C6 H14)'
_chemical_formula_sum            'C40.25 H45.26 N2'
_chemical_formula_weight         557.045
_chemical_name_systematic
;
5,15-Dihexyl-5,15-dihydrobenzo[2,1-<i>b</i>:4,3-<i>c</i>']dicarbazole hexane
0.375-solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           APEX3
_cell_angle_alpha                90.00
_cell_angle_beta                 120.6020(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.446(3)
_cell_length_b                   8.2572(8)
_cell_length_c                   32.262(3)
_cell_measurement_reflns_used    9166
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.13
_cell_measurement_theta_min      2.57
_cell_volume                     6522.4(11)
_computing_cell_refinement
;
SAINT (Bruker, 2017)
;
_computing_data_collection
;
APEX3 (Bruker, 2017)
;
_computing_data_reduction
;
SAINT (Bruker, 2017)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX3 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     0.71069
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            74304
_diffrn_reflns_theta_full        27.61
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         1.27
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2017)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2406
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.316
_refine_ls_extinction_coef       0.0038(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXTL (Bruker, 2017)
;
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     751
_refine_ls_number_reflns         15039
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0649
_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^)+(0.0922P)^2^+4.1418P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1751
_refine_ls_wR_factor_ref         0.1908
_reflns_number_gt                11584
_reflns_number_total             15039
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ex2015sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -P2xac
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C40.25 H45.26 N2 '
_cod_database_code               2242689
_cod_database_fobs_code 2242689