Low-temperature structure of bicyclohexylidene, C~12~H~20~
Nora Veldman; Anthony L. Spek; Frans J. Hoogesteger; Jan W. Zwikker; Leonardus W. Jenneskens; Acta Crystallographica Section C 50 (1994) 742–744; doi:10.1107/S0108270193012041

data_2009665
_publ_section_title
;
 Low-temperature structure of bicyclohexylidene, C~12~H~20~
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              742
_journal_page_last               744
_journal_paper_doi               10.1107/S0108270193012041
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C12 H20'
_chemical_formula_sum            'C12 H20'
_chemical_formula_weight         164.29
_chemical_melting_point          348
_chemical_name_common            bicyclohexylidene
_chemical_name_systematic
;
bicyclohexylidene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                71.831(14)
_cell_angle_beta                 77.530(13)
_cell_angle_gamma                74.985(9)
_cell_formula_units_Z            1
_cell_length_a                   5.2346(6)
_cell_length_b                   6.1700(7)
_cell_length_c                   8.3346(17)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    150
_cell_measurement_theta_max      16.7
_cell_measurement_theta_min      8.8
_cell_volume                     244.34(7)
_computing_cell_refinement       'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection       'Locally modified CAD4-Version 5 software'
_computing_data_reduction        'HELENA (Spek, 1993)'
_computing_molecular_graphics    'PLATON93 (Spek, 1990)'
_computing_publication_material  'PLATON93 (Spek, 1990)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution
;
SIR92 (Altomare, Cascarano, Giacovazzo & Guagliardi, 1993)
;
_diffrn_ambient_temperature      150
_diffrn_measurement_device       'Enraf Nonius CAD4-Turbo'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enraf Nonius rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.065
_diffrn_reflns_av_sigmaI/netI    0.02
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2453
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.6
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.06
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_description       'Transparent needle shaped'
_exptl_crystal_F_000             92
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.22
_refine_ls_goodness_of_fit_obs   0.24
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         793
_refine_ls_R_factor_obs          0.050
_refine_ls_shift/esd_max         0.042
_refine_ls_shift/esd_mean        0.0079
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+(0.03F)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.064
_reflns_number_observed          793
_reflns_number_total             1106
_reflns_observed_criterion       '> 2.5\s(I)'
_cod_data_source_file            ab1118.cif
_cod_data_source_block           S810C
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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 '1/[\s^2^(F)+(0.03F)^2^]' 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^(F)+(0.03F)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P -1      '
_cod_database_code               2009665