Structure of a (1:2) adduct of 1,1-[bis(3,3,3-trifluoropropynly)]ethyl acetate and furan
Barlow, M. G.; Beagley, B.; Pritchard, R. G.; Tajammal, S.; Tipping, A. E.; Wright, A. P.; Acta Crystallographica Section C 48 (1992) 2264–2266; doi:10.1107/S010827019200845X

data_2000411
_publ_section_title
;
 Structure of a (1:2) adduct of 1,1-[bis(3,3,3-trifluoropropynly)]ethyl
 acetate and furan
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2264
_journal_page_last               2266
_journal_paper_doi               10.1107/S010827019200845X
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C18 H14 F6 O4'
_chemical_formula_weight         408.30
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 119.21
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.799(3)
_cell_length_b                   30.488(9)
_cell_length_c                   8.046(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      17
_cell_measurement_theta_min      9
_cell_volume                     1669.9(9)
_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       CAD-4
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3308
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        'no significant change'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.149
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_description       blocks
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.19
_refine_ls_goodness_of_fit_obs   1.84
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     261
_refine_ls_number_reflns         1111
_refine_ls_R_factor_obs          0.052
_refine_ls_shift/esd_max         0.020
_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          1111
_reflns_number_total             3017
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ha1015.cif
_cod_data_source_block           ha1015_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '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        1670(2)
_cod_database_code               2000411