Structures of two (1:1) adducts of [α,α-bis(3,3,3-trifluoropropynyl)]benzyl benzoate and furan
Barlow, M. G.; Beagley, B.; Pritchard, R. G.; Tajammal, S.; Tipping, A. E.; Wright, A. P.; Acta Crystallographica Section C 49 (1993) 595–598; doi:10.1107/S0108270192010199

data_2016892
_publ_section_title
;
 Structures of two (1:1) adducts of
 [\a,\a-bis(3,3,3-trifluoropropynyl)]benzyl benzoate and furan
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              595
_journal_page_last               598
_journal_paper_doi               10.1107/S0108270192010199
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C24 H14 F6 O3'
_chemical_formula_weight         464.36
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.00(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.526(2)
_cell_length_b                   20.167(2)
_cell_length_c                   11.067(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      12.15
_cell_measurement_theta_min      7.99
_cell_volume                     2126.1(6)
_computing_molecular_graphics    '  PLUTO (Motherwell & Clegg, 1978)'
_computing_structure_refinement
; SHELX76 (Sheldrick, 1976) and  TEXSAN (Molecular
Structure Corporation, 1985)
;
_computing_structure_solution
;  MULTAN80 (Main, Fiske, Hull, Lessinger, Germain,
 Declercq & Woolfson, 1980), SHELXS86 (Sheldrick, 1985)
and  MITHRIL (Gilmore, 1984)
;
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3144
_diffrn_reflns_theta_max         23.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.123
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.4510(10)
_exptl_crystal_description       blocks
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.10
_refine_diff_density_min         -0.10
_refine_ls_goodness_of_fit_obs   3.52
_refine_ls_number_parameters     306
_refine_ls_number_reflns         1246
_refine_ls_R_factor_obs          0.046
_refine_ls_shift/esd_max         0.013
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/[\s^2^(F~o~^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.026
_reflns_number_observed          1246
_reflns_number_total             1741
_reflns_observed_criterion       I>2.00\s(I)
_cod_data_source_file            al1014.cif
_cod_data_source_block           al1014_structure_1_of_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F~o~^2^/[\s^2^(F~o~^2^)]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~^2^/[\s^2^(F~o~^2^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2126.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2016892