Ethyl 4-(9<i>H</i>-carbazol-9-yl)benzoate: fivefold superstructure with ten crystallographically independent molecules refined from a twinned crystal
Lifshits, Liubov M.; Singh, Varun; Zeller, Matthias; Klosterman, Jeremy K.; Acta Crystallographica Section C 72 (2016) 901–909; doi:10.1107/S2053229616015825

data_2020639
_publ_section_title
;
 Ethyl 4-(9<i>H</i>-carbazol-9-yl)benzoate: fivefold superstructure with
 ten crystallographically independent molecules refined from a twinned
 crystal
;
_journal_coeditor_code           YF3109
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              901
_journal_page_last               909
_journal_paper_doi               10.1107/S2053229616015825
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C21 H17 N O2'
_chemical_formula_moiety         'C21 H17 N O2'
_chemical_formula_sum            'C21 H17 N O2'
_chemical_formula_weight         315.36
_chemical_name_systematic
;
Ethyl 4-(9<i>H</i>-carbazol-9-yl)benzoate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90.0317(19)
_cell_angle_gamma                90
_cell_formula_units_Z            40
_cell_length_a                   16.4815(9)
_cell_length_b                   24.8758(14)
_cell_length_c                   39.975(2)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.6204
_cell_measurement_theta_min      3.7629
_cell_volume                     16389.4(15)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2006) and
SHELXLE (H\"ubschle <i>et al.</i>,  2011)
;
_computing_publication_material
;
SHELXTL (Bruker, 2012) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015) and
SHELXLE (H\"ubschle <i>et al.</i>,  2011)
;
_computing_structure_solution
;
XM in SHELXD (Us\'on & Sheldrick, 1999; Sheldrick <i>et al.</i>,
2001)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker AXS D8 Quest ECO CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1003
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            166434
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.335
_diffrn_reflns_theta_min         2.681
_exptl_absorpt_coefficient_mu    0.654
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.4971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_description       plate
_exptl_crystal_F_000             6640
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.575
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.638
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2816
_refine_ls_number_reflns         34664
_refine_ls_number_restraints     2422
_refine_ls_restrained_S_all      7.759
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0893
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1322P)^2^+15.8371P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2265
_refine_ls_wR_factor_ref         0.2392
_reflns_number_gt                27847
_reflns_number_total             34664
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yf3109sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2020639.cif.'
_cod_original_cell_volume        16389.5(15)
_cod_database_code               2020639
_cod_database_fobs_code          2020639
_shelx_estimated_absorpt_t_min   0.657
_shelx_estimated_absorpt_t_max   0.968
_shelx_hkl_checksum              83677
_shelx_res_checksum              3177