Naphthalene-fused Dimer of an Anti-aromatic Expanded Isophlorin
Reddy, Baddigam Kiran; Rawson, Jeff; Gadekar, Santosh C.; Kogerler, Paul; Anand, Venkataramanarao Govindan; Chem. Commun.  (2017) –; doi:10.1039/C7CC04050D

data_7120335
_publ_section_title
;
 Naphthalene-fused Dimer of an Anti-aromatic Expanded Isophlorin
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC04050D
_journal_year                    2017
_chemical_formula_moiety         'C98 H36 F20 S10, C H Cl3'
_chemical_formula_sum            'C99 H37 Cl3 F20 S10'
_chemical_formula_weight         2033.23
_chemical_name_systematic        'FUSED BICYCLIC EXPANDED ISOPHLORIN'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-04-23 deposited with the CCDC.
2017-06-23 downloaded from the CCDC.
;
_cell_angle_alpha                109.332(4)
_cell_angle_beta                 104.391(4)
_cell_angle_gamma                96.259(4)
_cell_formula_units_Z            2
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_cell_length_b                   17.106(3)
_cell_length_c                   20.345(4)
_cell_measurement_reflns_used    6490
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.64
_cell_measurement_theta_min      2.58
_cell_volume                     4837.4(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2341
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_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            154266
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
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_exptl_absorpt_coefficient_mu    0.395
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Multi-Scan absorbtion correction'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_description       block
_exptl_crystal_F_000             2044
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method 'slow evaporation'
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.070
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_platon_squeeze_details
;
;
_refine_diff_density_max         0.639
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.2802
_refine_ls_R_factor_gt           0.1198
_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^)+(0.1000P)^2^+0.0018P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2465
_refine_ls_wR_factor_ref         0.2895
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6693
_reflns_number_total             17994
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc04050d2.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/home/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        4837.3(15)
_cod_database_code               7120335
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              15259