A Mesogenic Perfluorinated Compound
Kromm, P.; Allouchi, H.; Bideau, J.-P.; Cotrait, M.; Nguyen, H. T.; Acta Crystallographica Section C 51 (1995) 1229–1231; doi:10.1107/S0108270194013582

data_2003597
_publ_section_title
;
 A Mesogenic Perfluorinated Compound
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1229
_journal_page_last               1231
_journal_paper_doi               10.1107/S0108270194013582
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'crystallized from toluene'
_chemical_formula_moiety         'C29 H33 F7 O5'
_chemical_formula_sum            'C29 H33 F7 O5'
_chemical_formula_weight         594.60
_chemical_name_systematic
;
4-(2,2,3,3,4,4,4-heptafluorobutyloxycarbonyl)phenyl undecyloxybenzoate
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                95.40(7)
_cell_angle_beta                 87.16(7)
_cell_angle_gamma                94.85(2)
_cell_formula_units_Z            2
_cell_length_a                   30.912(7)
_cell_length_b                   7.719(2)
_cell_length_c                   6.184(6)
_cell_measurement_reflns_used    17
_cell_measurement_temperature    293
_cell_measurement_theta_max      19
_cell_measurement_theta_min      12
_cell_volume                     1462.5(15)
_computing_cell_refinement       'CAD4 Software'
_computing_data_collection       'CAD4 Software (Enraf-Nonius, 1977'
_computing_data_reduction        'SDP (B.A. Frenz & Associates Inc., 1992)'
_computing_molecular_graphics    'SNOOPI (Davies, 1983); private communication'
_computing_structure_refinement  'CRISAF (local program)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5100
_diffrn_reflns_theta_max         22
_diffrn_reflns_theta_min         1
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_description       prism
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.229
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           blok-diagonal
_refine_ls_number_constraints    0
_refine_ls_number_parameters     739
_refine_ls_number_reflns         2387
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .0452
_refine_ls_shift/esd_max         0.30
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .0459
_reflns_number_observed          2386
_reflns_number_total             3169
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            pa1138.cif
_cod_data_source_block           TOZ
_cod_depositor_comments
;
 Changing the value of the _atom_site_type_symbol data
 item for hydrogen atoms from '?' to 'H'.

 Antanas Vaitkus,
 2017-01-15

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F)]' 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)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1462(2)
_cod_database_code               2003597