A comparative study of the crystal structures of tetrahalogenated hydroquinones and γ-hydroquinone
Thalladi, Venkat R.; Weiss, Hans-Christoph; Boese, Roland; Nangia, Ashwini; Desiraju, Gautam R.; Acta Crystallographica Section B 55 (1999) 1005–1013; doi:10.1107/S0108768199005911

data_2105533
_publ_section_title
;
 A comparative study of the crystal structures of tetrahalogenated
 hydroquinones and \g-hydroquinone
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1005
_journal_page_last               1013
_journal_paper_doi               10.1107/S0108768199005911
_journal_volume                  55
_journal_year                    1999
_chemical_formula_analytical     'C6 H2 F4 O2'
_chemical_formula_moiety         'C6 H2 F4 O2'
_chemical_formula_sum            'C6 H2 F4 O2'
_chemical_formula_weight         182.08
_chemical_melting_point          446
_chemical_name_common            Tetrafluorohydroquinone
_chemical_name_systematic
;
 2,3,5,6-Tetrafluorohydroquinone
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 107.990(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.5533(10)
_cell_length_b                   4.8848(10)
_cell_length_c                   10.148(2)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     308.97(10)
_computing_cell_refinement       'XSCANS V.2.10b (Siemens,1994a)'
_computing_data_collection       'XSCANS V.2.10b (Siemens,1994a)'
_computing_data_reduction        'XSCANS V.2.10b (Siemens,1994a)'
_computing_molecular_graphics    'SHELXTL V.5.03 (Siemens, 1994b)'
_computing_publication_material  'SHELXTL V.5.03 (Siemens, 1994b)'
_computing_structure_refinement  'SHELXTL V.5.03 (Siemens, 1994b)'
_computing_structure_solution    'SHELXTL V.5.03 (Siemens, 1994b)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Siemens P4 four circle diffractometer'
_diffrn_measurement_method       'adaptive \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0263
_diffrn_reflns_av_sigmaI/netI    .0248
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2177
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         3.30
_diffrn_standards_decay_%        'No decay'
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .221
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.957
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             180
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .21
_exptl_crystal_size_min          .13
_refine_diff_density_max         .225
_refine_diff_density_min         -.163
_refine_ls_extinction_coef       .03(2)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.050
_refine_ls_goodness_of_fit_obs   1.080
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_reflns         901
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_restrained_S_obs      1.080
_refine_ls_R_factor_all          .0559
_refine_ls_R_factor_obs          .0405
_refine_ls_shift/esd_max         .001
_refine_ls_shift/esd_mean        .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0709P)^2^+0.0239P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1308
_refine_ls_wR_factor_obs         .1143
_reflns_number_observed          664
_reflns_number_total             901
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            an0560.cif
_cod_data_source_block           2
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0709P)^2^+0.0239P] 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^)+(0.0709P)^2^+0.0239P] 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        308.97(9)
_cod_database_code               2105533