Control of single crystal structure and liquid crystal phase behaviour via arene–perfluoroarene interactions†
Dai, Chaoyang; Nguyen, Paul; Marder, Todd B.; Marder, Todd B.; Scott, Andrew J.; Clegg, William; Viney, Christopher; Viney, Christopher; Chemical Communications  (1999) 2493–; doi:10.1039/a906199a

data_7110673
_publ_section_title
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 Control of single crystal structure and liquid crystal phase behaviour
 via arene--perfluoroarene interactions&#x2020;
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_journal_issue                   24
_journal_name_full               'Chemical Communications'
_journal_page_first              2493
_journal_paper_doi               10.1039/a906199a
_journal_year                    1999
_chemical_formula_sum            'C44 H14 F14'
_chemical_formula_weight         808.55
_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
_cell_angle_alpha                96.044(3)
_cell_angle_beta                 99.102(3)
_cell_angle_gamma                96.538(3)
_cell_formula_units_Z            1
_cell_length_a                   6.0932(7)
_cell_length_b                   7.5393(9)
_cell_length_c                   19.114(2)
_cell_measurement_reflns_used    2327
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.17
_cell_volume                     854.54(17)
_computing_cell_refinement       'local programs'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_structure_refinement  'SHELXL-96 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXS-96 (Sheldrick, 1990)'
_diffrn_ambient_temperature      160(2)
_diffrn_measurement_device       'Siemens SMART CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_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  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            4436
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    0.145
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_description       Plate
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.0034(11)
_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_all   1.239
_refine_ls_goodness_of_fit_obs   1.251
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         2918
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.239
_refine_ls_restrained_S_obs      1.251
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_obs          0.0685
_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^)+(0.0340P)^2^+1.5407P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1661
_refine_ls_wR_factor_obs         0.1442
_reflns_number_observed          2217
_reflns_number_total             2918
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            906199asup1.cif
_cod_data_source_block           tbm45
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0340P)^2^+1.5407P] 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^)+(0.0340P)^2^+1.5407P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7110673