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_2001908
_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  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.77(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.138(2)
_cell_length_b                   13.897(2)
_cell_length_c                   21.912(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      15.67
_cell_measurement_theta_min      9.94
_cell_volume                     3998.8(9)
_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  0.017
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            3690
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_exptl_crystal_colour            colourless
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_exptl_crystal_description       blocks
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_refine_ls_goodness_of_fit_obs   5.89
_refine_ls_number_parameters     593
_refine_ls_number_reflns         2454
_refine_ls_R_factor_obs          0.085
_refine_ls_shift/esd_max         0.076
_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         0.059
_reflns_number_observed          2454
_reflns_number_total             3516
_reflns_observed_criterion       I>2.00\s(I)
_cod_data_source_file            al1014.cif
_cod_data_source_block           al1014_structure_2_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        3999.0(10)
_cod_database_code               2001908