The synthesis and characterization of the meso-meso linked antiaromatic tetraoxa isophlorin dimer.
Reddy, Baddigam Kiran; Gadekar, Santosh C.; Anand, Venkataramanarao G.; Chemical communications (Cambridge, England) 52 (2016) 3007–3009; doi:10.1039/c5cc10370c

data_7118493
_publ_section_title
;
 The synthesis and characterization of the meso-meso linked antiaromatic
 tetraoxa isophlorin dimer.
;
_journal_issue                   14
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3007
_journal_page_last               3009
_journal_paper_doi               10.1039/c5cc10370c
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C98 H14 F10 O4'
_chemical_formula_weight         1445.09
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-11-16 deposited with the CCDC.
2016-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_volume                     23842(7)
_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
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_diffrn_ambient_temperature      100(2)
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Multi-Scan absorbtion correction'
_exptl_crystal_colour            black
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_exptl_crystal_description       rectangle
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_exptl_crystal_recrystallization_method 'slow evaporation'
_exptl_crystal_size_max          0.600
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_platon_squeeze_details
;
;
_refine_diff_density_max         0.561
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_refine_ls_abs_structure_details
;
 Flack x determined using 2681 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.7(5)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.1225
_refine_ls_R_factor_gt           0.0678
_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^)+(0.0783P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1396
_refine_ls_wR_factor_ref         0.1573
_reflns_Friedel_coverage         0.850
_reflns_friedel_fraction_full    0.952
_reflns_friedel_fraction_max     0.930
_reflns_number_gt                8805
_reflns_number_total             14492
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc10370c2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7118492--7118494.cif.
;
_cod_database_code               7118493
_shelx_estimated_absorpt_t_min   0.932
_shelx_estimated_absorpt_t_max   0.993
_shelxl_version_number           2013-4
_shelx_res_checksum              57403
_shelx_hkl_checksum              68015