C-H...F Interactions in the Crystal Structures of Some Fluorobenzenes
Venkat R. Thalladi; Hans-Christoph Weiss; Dieter Bläser; Roland Boese; Ashwini Nangia; Gautam R. Desiraju; Journal of the American Chemical Society 120 (1998) 8702–8710; doi:10.1021/ja981198e

data_4116821
_publ_section_title
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 C-H...F Interactions in the Crystal Structures of Some Fluorobenzenes
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8702
_journal_page_last               8710
_journal_paper_doi               10.1021/ja981198e
_journal_volume                  120
_journal_year                    1998
_chemical_compound_source        Aldrich
_chemical_formula_moiety         'C6 H4 F2'
_chemical_formula_sum            'C6 H4 F2'
_chemical_formula_weight         114.09
_chemical_melting_point          260
_chemical_name_common            1,4-difluorobenzene
_chemical_name_systematic        1,4-difluorobenzene
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 101.89(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.809(2)
_cell_length_b                   6.530(2)
_cell_length_c                   7.190(2)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    215(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     266.89(14)
_computing_cell_refinement       'Siemens P3-PC diffractometer program V.4.24'
_computing_data_collection       'Siemens P3-PC diffractometer program V.4.24'
_computing_data_reduction        'Siemens XDISK V.4.20.2 PC'
_computing_molecular_graphics    'SHELXL-93 (Sheldrick, 1993)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      215(2)
_diffrn_measurement_device       'Nicolet R3m/V four circle diffractometer'
_diffrn_measurement_method       'Wyckoff scan mode'
_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  0.0597
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1614
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.58
_diffrn_standards_decay_%        100
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.131
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    none
_exptl_crystal_description       cylindric
_exptl_crystal_F_000             116
_exptl_crystal_size_max          '0.3 mm diameter'
_refine_diff_density_max         0.159
_refine_diff_density_min         -0.149
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.144
_refine_ls_goodness_of_fit_obs   1.193
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     45
_refine_ls_number_reflns         476
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.144
_refine_ls_restrained_S_obs      1.193
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_obs          0.0443
_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^)+(0.0473P)^2^+0.0425P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1241
_refine_ls_wR_factor_obs         0.1139
_reflns_number_observed          378
_reflns_number_total             476
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja981198e_3.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0473P)^2^+0.0425P] 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^)+(0.0473P)^2^+0.0425P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        266.88(14)
_cod_database_code               4116821