C~20~H~10~F~8~, a Divinyl Acetylene
Swenson, D. C.; Morken, P. A.; Burton, D. J.; Acta Crystallographica Section C 52 (1996) 2349–2351; doi:10.1107/S0108270196004441

data_2005320
_publ_section_title
;
 C~20~H~10~F~8~, a Divinyl Acetylene
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2349
_journal_page_last               2351
_journal_paper_doi               10.1107/S0108270196004441
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C20 H10 F8'
_chemical_formula_weight         402.29
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.00
_cell_angle_beta                 109.14(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.748(2)
_cell_length_b                   19.080(3)
_cell_length_c                   9.955(2)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    291
_cell_measurement_theta_max      39
_cell_measurement_theta_min      19
_cell_volume                     1749.2(6)
_computing_cell_refinement       CAD-4
_computing_data_collection       'CAD-4 (Enraf-Nonius, 1977)'
_computing_data_reduction        'PROCESS MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'CIF VAX MolEN'
_computing_structure_refinement  'LSFM MolEN'
_computing_structure_solution    'direct methods (MULTAN; Main et al., 1980)'
_diffrn_ambient_temperature      291
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7137
_diffrn_reflns_theta_max         70.0
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        2.01
_diffrn_standards_interval_time  240
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    1.307
_exptl_absorpt_correction_T_max  0.9985
_exptl_absorpt_correction_T_min  0.9303
_exptl_absorpt_correction_type
'empirical, from 3 \y scans (MolEN; Fair, 1990)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.53
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'needle, c axis along needle direction'
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.16
_refine_ls_abs_structure_details
;
?
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.46
_refine_ls_hydrogen_treatment    'H atoms riding, U = 1.3 x U(bonding atom)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         2114
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.078
_refine_ls_R_factor_obs          0.050
_refine_ls_shift/esd_max         0.077
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.076
_reflns_number_observed          2114
_reflns_number_total             2690
_reflns_observed_criterion       >2.0\s(I)
_cod_data_source_file            bk1151.cif
_cod_data_source_block           C20F10F8
_cod_depositor_comments
;
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_cell_volume        1749.0(10)
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_database_code               2005320