Crystal structure of (6<i>E</i>,20<i>E</i>)-3,24-difluoro-13,14,28,29-tetrahydro-5<i>H</i>,22<i>H</i>-tetrabenzo[<i>e</i>,<i>j</i>,<i>p</i>,<i>u</i>][1,4,12,15]tetraoxacyclodocosine-5,22-dione
Mohamed, Shaaban K.; Akkurt, Mehmet; Hawaiz, Farouq E.; Ayoob, Mzgin M.; Hosten, Eric; Acta Crystallographica Section E 73 (2017) 13–16; doi:10.1107/S2056989016018934

data_2241973
_publ_section_title
;
 Crystal structure of
 (6<i>E</i>,20<i>E</i>)-3,24-difluoro-13,14,28,29-tetrahydro-5<i>H</i>,22<i>H</i>-tetrabenzo[<i>e</i>,<i>j</i>,<i>p</i>,<i>u</i>][1,4,12,15]tetraoxacyclodocosine-5,22-dione
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              13
_journal_page_last               16
_journal_paper_doi               10.1107/S2056989016018934
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C34 H26 F2 O6'
_chemical_formula_moiety         'C34 H26 F2 O6'
_chemical_formula_sum            'C34 H26 F2 O6'
_chemical_formula_weight         568.55
_chemical_name_systematic
;
(6<i>E</i>,20<i>E</i>)-3,24-Difluoro-13,14,28,29-tetrahydro-5<i>H</i>,\
22<i>H</i>-tetrabenzo[<i>e</i>,<i>j</i>,<i>p</i>,<i>u</i>]
[1,4,12,15]tetraoxacyclodocosine-5,22-dione
;
_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                 96.945(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.2618(7)
_cell_length_b                   11.6708(5)
_cell_length_c                   14.7359(7)
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.48
_cell_volume                     2776.2(2)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2014/7 (Sheldrick, 2015b) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014/7 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014/7 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38582
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.326
_diffrn_reflns_theta_min         2.523
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.632
_exptl_crystal_size_mid          0.288
_exptl_crystal_size_min          0.152
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.389
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6911
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0403
_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^)+(0.0392P)^2^+1.1029P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.1058
_reflns_number_gt                5302
_reflns_number_total             6911
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5336sup1.cif
_cod_data_source_block           I
_cod_database_code               2241973
_cod_database_fobs_code          2241973
_shelx_estimated_absorpt_t_min   0.939
_shelx_estimated_absorpt_t_max   0.985
_shelx_hkl_checksum              81239
_shelx_res_checksum              62719