Fluorenonophane chlorobenzene solvate: molecular and crystal structures
Dyakonenko, Viktoriya V.; Shishkina, Svitlana V.; Bogashchenko, Tatiana Yu.; Lyapunov, Alexander Yu.; Kirichenko, Tatiana I.; Acta Crystallographica Section E 77 (2021) 1285–1288; doi:10.1107/S2056989021011865

data_2243981
_publ_section_title
;
 Fluorenonophane chlorobenzene solvate: molecular and crystal structures
;
_journal_coeditor_code           MW2179
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1285
_journal_page_last               1288
_journal_paper_doi               10.1107/S2056989021011865
_journal_volume                  77
_journal_year                    2021
_chemical_absolute_configuration unk
_chemical_formula_iupac          'C42 H28 O6, C6 H5 Cl'
_chemical_formula_moiety         'C42 H28 O6, C6 H5 Cl'
_chemical_formula_sum            'C48 H33 Cl O6'
_chemical_formula_weight         741.19
_chemical_name_common
;
Fluorenonophane chlorobenzene monosolvate
;
_chemical_name_systematic
'1^9^<i>H</i>,7^9^<i>H</i>-3,5,9,11-Tetraoxa-1,7(2,7)-difluorena-4,10(1,3)-dibenzenacyclododecaphane-1^9^,7^9^-dione chlorobenzene monosolvate'
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_cell_angle_alpha                105.288(8)
_cell_angle_beta                 97.126(7)
_cell_angle_gamma                96.919(7)
_cell_formula_units_Z            1
_cell_length_a                   6.2278(6)
_cell_length_b                   9.6965(8)
_cell_length_c                   14.9822(13)
_cell_measurement_reflns_used    1987
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      32.9910
_cell_measurement_theta_min      3.9130
_cell_volume                     854.82(14)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2018)
;
_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
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1827
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.846
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0741
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            8226
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.026
_diffrn_reflns_theta_min         2.948
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2018)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_description       block
_exptl_crystal_F_000             386
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.422
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 564 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons et al.,2013)
;
_refine_ls_abs_structure_Flack   0.19(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         7191
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0635
_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^)+(0.0825P)^2^+0.0170P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1455
_refine_ls_wR_factor_ref         0.1714
_reflns_number_gt                5307
_reflns_number_total             7191
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            mw2179sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        854.83(13)
_cod_database_code               2243981
_shelx_estimated_absorpt_t_min   0.905
_shelx_estimated_absorpt_t_max   0.967
_shelx_hkl_checksum              2598
_shelx_res_checksum              62896
_cod_database_fobs_code 2243981