Synthesis and solid-state structure of perfluorophenyl end-capped polyynes.
Kendall, Jamie; McDonald, Robert; Ferguson, Michael J.; Tykwinski, Rik R.; Organic letters 10 (2008) 2163–2166; doi:10.1021/ol800583r

data_1504675
_publ_section_title
;
 Synthesis and solid-state structure of perfluorophenyl end-capped
 polyynes.
;
_journal_issue                   11
_journal_name_full               'Organic letters'
_journal_page_first              2163
_journal_page_last               2166
_journal_paper_doi               10.1021/ol800583r
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C18 H5 F5'
_chemical_formula_sum            'C18 H5 F5'
_chemical_formula_weight         316.22
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.447(9)
_cell_angle_beta                 91.357(7)
_cell_angle_gamma                114.541(7)
_cell_formula_units_Z            2
_cell_length_a                   7.3722(6)
_cell_length_b                   7.9609(10)
_cell_length_c                   13.2604(12)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      13.95
_cell_measurement_theta_min      10.03
_cell_volume                     688.93(13)
_computing_cell_refinement       'Siemens XSCANS 2.20 (Siemens, 1996)'
_computing_data_collection       'Siemens XSCANS 2.20 (Siemens, 1996)'
_computing_data_reduction        'Siemens XSCANS 2.20 (Siemens, 1996)'
_computing_molecular_graphics    'Bruker SHELXTL 6.14 (Bruker, 2003)'
_computing_publication_material  'Bruker SHELXTL 6.14 (Bruker, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Siemens P4/RA'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_sigmaI/netI    0.0627
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5676
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_T_max  0.9786
_exptl_absorpt_correction_T_min  0.9377
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Bruker SHELXTL 6.14 (Bruker, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       0.035(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2838
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0554P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1266
_reflns_number_gt                1881
_reflns_number_total             2838
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ol800583r-file004.cif
_cod_data_source_block           7
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        688.93(12)
_cod_database_code               1504675