6-(3,4-Difluorophenyl)-7,8,13,14-tetrahydrodibenzo[<i>c</i>,<i>k</i>]phenanthridine
Fang, Yiwen; Liu, Bingbing; Jia, Zhixiang; IUCrData 5 (2020) x201241–; doi:10.1107/S2414314620012419

data_1559074
_publ_section_title
;
 6-(3,4-Difluorophenyl)-7,8,13,14-tetrahydrodibenzo[<i>c</i>,<i>k</i>]phenanthridine
;
_journal_coeditor_code           HB4358
_journal_issue                   9
_journal_name_full               IUCrData
_journal_page_first              x201241
_journal_paper_doi               10.1107/S2414314620012419
_journal_volume                  5
_journal_year                    2020
_chemical_formula_moiety         'C27 H19 F2 N'
_chemical_formula_sum            'C27 H19 F2 N'
_chemical_formula_weight         395.43
_chemical_name_systematic
6-(3,4-Difluorophenyl)-7,8,13,14-tetrahydrodibenzo[<i>c</i>,<i>k</i>]phenanthridine
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                88.983(5)
_cell_angle_beta                 73.144(5)
_cell_angle_gamma                69.488(5)
_cell_formula_units_Z            2
_cell_length_a                   9.394(5)
_cell_length_b                   9.802(5)
_cell_length_c                   11.914(6)
_cell_measurement_reflns_used    2895
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.494
_cell_measurement_theta_min      2.429
_cell_volume                     979.0(9)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
ShelXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
ShelXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_device_type  ' Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7892
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.566
_diffrn_reflns_theta_min         1.794
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_description       block-shaped
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.252
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4051
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0627
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0837P)^2^+0.5466P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1751
_refine_ls_wR_factor_ref         0.1895
_reflns_number_gt                3053
_reflns_number_total             4051
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4358sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        979.0(8)
_cod_database_code               1559074
_cod_database_fobs_code          1559074
_shelx_hkl_checksum              13651
_shelx_res_checksum              89215