From Branched Hydrocarbon Propellers toC3-Symmetric Graphite Disks.
Wu, Jishan; Tomović, Željko; Enkelmann, Volker; Müllen, Klaus; The Journal of Organic Chemistry 69 (2004) 8176–; doi:10.1021/jo040012t

data_4029807
_publ_section_title
;
 From Branched Hydrocarbon Propellers toC3-Symmetric Graphite Disks.
;
_journal_issue                   23
_journal_name_full               'The Journal of Organic Chemistry'
_journal_page_first              8176
_journal_paper_doi               10.1021/jo040012t
_journal_volume                  69
_journal_year                    2004
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C153.50 H106 Cl8.18 '
_chemical_formula_sum            'C153.5 H106 Cl8.18'
_chemical_formula_weight         2240.45
_chemical_melting_point          ?
_chemical_name_systematic
;                                                                               
?                                                                               
;
_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             03-22-12
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                72.4710(15)
_cell_angle_beta                 88.1870(12)
_cell_angle_gamma                80.4690(13)
_cell_formula_units_Z            2
_cell_length_a                   14.2290(7)
_cell_length_b                   18.0350(7)
_cell_length_c                   25.1370(9)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     6065.1(4)
_computing_cell_refinement
; 
 SPARE 
;
_computing_data_collection
; 
 DATA COLLECTION 
;
_computing_data_reduction
; 
 SPARE 
;
_computing_molecular_graphics
; 
 CAMERON (Watkin et al 1996) 
;
_computing_publication_material
; 
 CRYSTALS (Watkin et al 2001) 
;
_computing_structure_refinement
; 
 CRYSTALS (Watkin et al 2001) 
;
_computing_structure_solution
; 
 SHELXS 86 (Sheldrick, 1986) 
;
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_max 0.767
_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  0.00
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            18835
_diffrn_reflns_theta_max         26.27
_diffrn_reflns_theta_min         4.06
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.243
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            ' white '
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' prism '
_exptl_crystal_F_000             2335.239
_exptl_crystal_size_max          0.00
_exptl_crystal_size_mid          0.00
_exptl_crystal_size_min          0.00
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.6753
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1457
_refine_ls_number_reflns         5319
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.787459
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method= Tukey and Prince 
 W = [weight] * [1-(deltaF/6*sigmaF)^2]^2 
 
 8.27 -0.741E-01 7.23 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0431
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              22
_reflns_limit_k_min              -21
_reflns_limit_l_max              31
_reflns_limit_l_min              0
_reflns_number_gt                5319
_reflns_number_total             18835
_reflns_threshold_expression     >3.50\s(I)
_cod_data_source_file            jo040012.cif
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Triclinic ' changed to 'triclinic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C153.50 H106 Cl8.18 '
_cod_database_code               4029807