(<i>Z</i>)-3-Phenyl-2-(trifluoromethyl)prop-2-enoic Acid: a Hydrogen-Bonded Dimer
Swenson, D. C.; Lu, H.; Burton, D. J.; Acta Crystallographica Section C 53 (1997) 111–113; doi:10.1107/S0108270196010803

data_2005898
_publ_section_title
;
 (<i>Z</i>)-3-Phenyl-2-(trifluoromethyl)prop-2-enoic Acid: a
 Hydrogen-Bonded Dimer
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              111
_journal_page_last               113
_journal_paper_doi               10.1107/S0108270196010803
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C10 H7 F3 O2'
_chemical_formula_weight         216.16
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           International_Tables_for_Xray_Crystallography
_cell_angle_alpha                90.00
_cell_angle_beta                 90.693(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.4512(7)
_cell_length_b                   9.8717(6)
_cell_length_c                   21.145(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291
_cell_measurement_theta_max      41
_cell_measurement_theta_min      28
_cell_volume                     1972.7(3)
_computing_cell_refinement       CAD-4
_computing_data_collection       'CAD-4 (Enraf-Nonius, 1977)'
_computing_data_reduction        'PROCESS MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'CIF VAX MolEN'
_computing_structure_refinement  'LSFM MolEN'
_computing_structure_solution    'MULTAN (Main et al., 1980) (direct methods)'
_diffrn_ambient_temperature      291
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       2
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            4825
_diffrn_reflns_theta_max         70.0
_diffrn_reflns_theta_min         4.0
_diffrn_standards_decay_%        '1.68 linear correction (MOLEN; Fair, 1990)'
_diffrn_standards_interval_time  240
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    1.193
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.46
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.11
_refine_ls_abs_structure_details
;
?
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.175
_refine_ls_hydrogen_treatment
;
H3, H13, HO2, HO4 refined isotropically; all other H atoms riding,
U = 1.3 x U(bonding atom)
;
_refine_ls_number_parameters     287
_refine_ls_number_reflns         2920
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.000
_refine_ls_R_factor_obs          0.056
_refine_ls_shift/esd_max         0.030
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'sigma (Killean & Lawrence, 1969)'
_refine_ls_wR_factor_obs         0.082
_reflns_number_observed          2920
_reflns_number_total             3730
_reflns_observed_criterion       >2.0\s(I)
_cod_data_source_file            sx1008.cif
_cod_data_source_block           BUR14
_cod_original_cell_volume        1972.7(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005898