All-<i>E</i>-7,8,9,10,11,12-hexaethyl[6]radialene
Jones, Peter G.; Bubenitschek, Peter; Höpfner, Thomas; Hopf, Henning; Acta Crystallographica Section C 53 (1997) 920–921; doi:10.1107/S0108270197003582

data_2006305
_publ_section_title
;
 All-<i>E</i>-7,8,9,10,11,12-hexaethyl[6]radialene
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              920
_journal_page_last               921
_journal_paper_doi               10.1107/S0108270197003582
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C24 H36'
_chemical_formula_weight         324.53
_chemical_name_systematic
;
 1,2,3,4,5,6-hexakispropylidene-cyclohexane
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 106.21(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.578(5)
_cell_length_b                   14.508(3)
_cell_length_c                   7.979(2)
_cell_measurement_reflns_used    47
_cell_measurement_temperature    178(2)
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      10
_cell_volume                     2176.2(9)
_computing_cell_refinement       P3
_computing_data_collection       'P3 (Nicolet XRD Corporation, 1987)'
_computing_data_reduction        'XDISK (Nicolet XRD Corporation, 1987)'
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      178(2)
_diffrn_measurement_device       'Nicolet R3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_sigmaI/netI    0.0868
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3602
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         3.44
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 147
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.055
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    .991
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.008
_refine_ls_goodness_of_fit_obs   0.996
_refine_ls_hydrogen_treatment    'H atoms: rigid methyls, others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1930
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_restrained_S_obs      0.996
_refine_ls_R_factor_all          0.1408
_refine_ls_R_factor_obs          .0635
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0893P)^2^+3.6393P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2205
_refine_ls_wR_factor_obs         .1576
_reflns_number_observed          1048
_reflns_number_total             1930
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1289.cif
_cod_data_source_block           hotte
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (15
times).

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (11
times).

'_geom_torsion_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (7 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0893P)^2^+3.6393P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0893P)^2^+3.6393P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2006305