Supersized contorted aromatics
Xiao, Shengxiong; Kang, Seok Ju; Wu, Ying; Ahn, Seokhoon; Kim, Jong Bok; Loo, Yueh-Lin; Siegrist, Theo; Steigerwald, Michael L.; Li, Hexing; Nuckolls, Colin; Chemical Science 4 (2013) 2018–; doi:10.1039/c3sc50374g

data_1514689
_publ_section_title
;
 Supersized contorted aromatics
;
_journal_issue                   5
_journal_name_full               'Chemical Science'
_journal_page_first              2018
_journal_paper_doi               10.1039/c3sc50374g
_journal_volume                  4
_journal_year                    2013
_chemical_formula_sum            'C79 H48 Cl5'
_chemical_formula_weight         1101
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             06-09-11
_audit_creation_method           CRYSTALS_ver_12.80
_cell_angle_alpha                83.633(9)
_cell_angle_beta                 76.942(9)
_cell_angle_gamma                65.569(10)
_cell_formula_units_Z            2
_cell_length_a                   12.2674(12)
_cell_length_b                   13.4426(14)
_cell_length_c                   19.906(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2910.8(6)
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.796
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            27798
_diffrn_reflns_theta_full        25.255
_diffrn_reflns_theta_max         33.230
_diffrn_reflns_theta_min         2.706
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.295
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_F_000             1118
_refine_diff_density_max         2.30
_refine_diff_density_min         -2.18
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.8274
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         13213
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2278
_refine_ls_R_factor_gt           0.0927
_refine_ls_shift/su_max          0.867700
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Quasi-Unit weights
W = 1.0 or 1./2F
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3041
_refine_ls_wR_factor_gt          0.2025
_refine_ls_wR_factor_ref         0.3041
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              20
_reflns_limit_k_min              -19
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_reflns_number_gt                3339
_reflns_number_total             17797
_reflns_threshold_expression     I>2.00u(I)
_cod_data_source_file            c3sc50374g.txt
_cod_data_source_block           tri-olefin
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2910.9(6)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               1514689