Laterally π-Extended Dithia[6]helicenes with Heptagons: Saddle-Helix Hybrid Molecules.
Fujikawa, Takao; Segawa, Yasutomo; Itami, Kenichiro; The Journal of organic chemistry 82 (2017) 7745–7749; doi:10.1021/acs.joc.7b01540

data_4037524
_publ_section_title
;
 Laterally \p-Extended Dithia[6]helicenes with Heptagons: Saddle-Helix
 Hybrid Molecules.
;
_journal_issue                   15
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              7745
_journal_page_last               7749
_journal_paper_doi               10.1021/acs.joc.7b01540
_journal_volume                  82
_journal_year                    2017
_chemical_formula_sum            'C67 H47 Cl7 S4'
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_space_group_crystal_system      triclinic
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_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
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_cell_formula_units_Z            2
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_cell_length_b                   17.077(14)
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_cell_measurement_theta_max      25.3
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_computing_cell_refinement
;
Rigaku CrystalClear-SM Expert 2.1 b29
;
_computing_data_collection
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Rigaku CrystalClear-SM Expert 2.1 b29
;
_computing_data_reduction
;
Rigaku CrystalClear-SM Expert 2.1 b29
;
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)'
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_computing_structure_solution    SIR-97
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_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
;
Rigaku CrystalClear-SM Expert 2.1 b29
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0681
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_diffrn_reflns_limit_h_min       -11
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_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33657
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        24.998
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_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    0.560
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.802
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_description       Block
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_exptl_crystal_size_max          0.10
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_refine_ls_number_reflns         9567
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_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0635
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1194P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1759
_refine_ls_wR_factor_ref         0.1922
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6200
_reflns_number_total             9567
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo7b01540_si_002.cif
_cod_data_source_block           1-Cl4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4037524
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.946
_shelx_estimated_absorpt_t_max   0.989
_shelx_res_checksum              17396
_shelx_hkl_checksum              37247