SF5-Terminated Fluorinated Schiff Base Liquid Crystals
Smith, Jeremy A.; DiStasio, Robert A.; Hannah, Nicole A.; Winter, Rolf W.; Weakley, Timothy J. R.; Gard, Gary L.; Rananavare, Shankar B.; The Journal of Physical Chemistry B 108 (2004) 19940–; doi:10.1021/jp047732o

data_1506839
_publ_section_title
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 SF5-Terminated Fluorinated Schiff Base Liquid Crystals
;
_journal_issue                   52
_journal_name_full               'The Journal of Physical Chemistry B'
_journal_page_first              19940
_journal_paper_doi               10.1021/jp047732o
_journal_volume                  108
_journal_year                    2004
_chemical_formula_moiety         'C22 H24 F9 N O S '
_chemical_formula_sum            'C22 H24 F9 N O S'
_chemical_formula_weight         521.48
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_date             2003-03-30
_audit_creation_method           'by teXsan v1.8'
_cell_angle_alpha                90
_cell_angle_beta                 96.956(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.849(4)
_cell_length_b                   5.5418(7)
_cell_length_c                   22.618(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    221
_cell_measurement_theta_max      13.0
_cell_measurement_theta_min      11.2
_cell_volume                     2345.2(7)
_computing_cell_refinement       'CAD4/PC (Enraf-Nonius, 1993)'
_computing_data_collection       'CAD4/PC (Enraf-Nonius, 1993)'
_computing_data_reduction        'TEXSAN (Molecular Structure Corp., 1997)'
_computing_publication_material  'TEXSAN (Molecular Structure Corp., 1997)'
_computing_structure_refinement  'TEXSAN (Molecular Structure Corp., 1997)'
_computing_structure_solution    'TEXSAN (Molecular Structure Corp., 1997)'
_diffrn_ambient_temperature      221
_diffrn_measurement_device_type  'Nonius CAD-4 serial diffractometer'
_diffrn_measurement_method       \w
_diffrn_orient_matrix_UB_11      -0.01978
_diffrn_orient_matrix_UB_12      0.16595
_diffrn_orient_matrix_UB_13      -0.00776
_diffrn_orient_matrix_UB_21      -0.00196
_diffrn_orient_matrix_UB_22      -0.02800
_diffrn_orient_matrix_UB_23      -0.04384
_diffrn_orient_matrix_UB_31      -0.04960
_diffrn_orient_matrix_UB_32      -0.06508
_diffrn_orient_matrix_UB_33      -0.00098
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1001
_diffrn_reflns_av_sigmaI/netI    0.120
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            4795
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.224
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_meas      ?
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.51
_refine_ls_abs_structure_details 'not applicable'
_refine_ls_extinction_coef       0.0000000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.42
_refine_ls_goodness_of_fit_ref   1.64
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4086
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.083
_refine_ls_R_factor_gt           0.054
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 4F~o~^2^/[\s^2^(I) + (0.025I)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.111
_refine_ls_wR_factor_ref         0.053
_reflns_number_gt                2670
_reflns_number_total             4613
_reflns_threshold_expression     I>1.00\s(I)
_cod_data_source_file            jp047732osi20040525_051811.cif
_cod_data_source_block           GG0303B
_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        2345.2(6)
_cod_original_sg_symbol_H-M      'P 21/a     '
_cod_original_formula_sum        'C22 H24 F9 N O S '
_cod_database_code               1506839