Synthesis and Characterization of Isodiphenylfluorindone and Isodiphenylfluorindinone.
Zissimou, Georgia A.; Kourtellaris, Andreas; Koutentis, Panayiotis A.; The Journal of organic chemistry 83 (2018) 4754–4761; doi:10.1021/acs.joc.8b00554

data_4034906
_publ_section_title
;
 Synthesis and Characterization of Isodiphenylfluorindone and
 Isodiphenylfluorindinone.
;
_journal_issue                   8
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              4754
_journal_page_last               4761
_journal_paper_doi               10.1021/acs.joc.8b00554
_journal_volume                  83
_journal_year                    2018
_chemical_formula_moiety         'C36 H20 F12 N4 O3'
_chemical_formula_sum            'C36 H20 F12 N4 O3'
_chemical_formula_weight         784.56
_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
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                116.82(5)
_cell_angle_beta                 91.45(3)
_cell_angle_gamma                106.44(3)
_cell_formula_units_Z            2
_cell_length_a                   9.637(3)
_cell_length_b                   13.663(6)
_cell_length_c                   14.998(7)
_cell_measurement_reflns_used    535
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.4440
_cell_measurement_theta_min      535
_cell_volume                     1663.1(15)
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4223
_diffrn_measured_fraction_theta_full 0.546
_diffrn_measured_fraction_theta_max 0.502
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1270
_diffrn_reflns_av_unetI/netI     0.1212
_diffrn_reflns_Laue_measured_fraction_full 0.546
_diffrn_reflns_Laue_measured_fraction_max 0.502
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3962
_diffrn_reflns_point_group_measured_fraction_full 0.546
_diffrn_reflns_point_group_measured_fraction_max 0.502
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.491
_diffrn_reflns_theta_min         4.863
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.302
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_description       neddle
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.273
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         3504
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.273
_refine_ls_R_factor_all          0.2394
_refine_ls_R_factor_gt           0.1736
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4053
_refine_ls_wR_factor_ref         0.4953
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1397
_reflns_number_total             3504
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo8b00554_si_002.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        1663.1(13)
_cod_database_code               4034906
_shelx_shelxl_version_number     2016/4
_oxdiff_exptl_absorpt_empirical_full_min 0.315
_oxdiff_exptl_absorpt_empirical_full_max 4.707
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              89627
_shelx_hkl_checksum              3524