4,4,4-Trifluoro-<i>trans</i>-2-butenoic acid
Hulme, Ashley T.; David Watkin; Acta Crystallographica Section E 59 (2003) o665–o666; doi:10.1107/S1600536803007700

data_2202078
_publ_section_title
;
 4,4,4-Trifluoro-<i>trans</i>-2-butenoic acid
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o665
_journal_page_last               o666
_journal_paper_doi               10.1107/S1600536803007700
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C4 H3 F3 O2'
_chemical_formula_moiety         'C4 H3 F3 O2'
_chemical_formula_sum            'C4 H3 F3 O2'
_chemical_formula_weight         140.06
_chemical_name_systematic
;
4,4,4-trifluoro-trans-2-butenoic acid
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 94.3070(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.8280(2)
_cell_length_b                   9.8064(2)
_cell_length_c                   10.1768(2)
_cell_measurement_reflns_used    2437
_cell_measurement_temperature    190
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     1077.56(4)
_computing_cell_refinement
;
DENZO/SCALEPACK
;
_computing_data_collection
;
COLLECT (Nonius, 1997-2001)
;
_computing_data_reduction
;
DENZO/SCALEPACK (Otwinowski & Minor, 1996)
;
_computing_molecular_graphics
;
CAMERON (Watkin et al., 1996)
;
_computing_publication_material
;
CRYSTALS
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al., 2001)
;
_computing_structure_solution
;
SIR92 (Altomare et al., 1994)
;
_diffrn_ambient_temperature      190
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type
;
Nonius KappaCCD
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.01
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4700
_diffrn_reflns_theta_full        27.073
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         5.304
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.199
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_description       plate
_exptl_crystal_F_000             560.000
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9878
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2429
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.000523
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method = SHELXL 97 (Sheldrick, 1997)
 W = q / [Sigma^2^(F*)+(P(1)p)^2^+P(2)p+P(4)+P(5)Sin(theta) ]
 where the parameter values are:
 P(1)= 0.388E-01 P(2)= 0.474 P(3)= 0.00
 P(4)= 0.00 P(5)= 0.00 P(6)= 0.333
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0999
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.0999
_reflns_number_gt                1961
_reflns_number_total             2429
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6219.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2202078
_cod_database_fobs_code          2202078