Trans-4-(trifluoromethyl) cinnamic acid: Structural characterisation and crystallographic investigation into the temperature induced phase transition
Howard, Judith A. K.; Sparkes, Hazel A.; CrystEngComm 10 (2008) 502–; doi:10.1039/b715349j

data_7201774
_publ_section_title
;
 Trans-4-(trifluoromethyl) cinnamic acid: Structural characterisation
 and crystallographic investigation into the temperature induced phase
 transition
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              502
_journal_paper_doi               10.1039/b715349j
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C10 H7 F3 O2'
_chemical_formula_sum            'C10 H7 F3 O2'
_chemical_formula_weight         216.16
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.028(12)
_cell_angle_beta                 90.878(11)
_cell_angle_gamma                94.675(14)
_cell_formula_units_Z            4
_cell_length_a                   7.693(3)
_cell_length_b                   7.816(4)
_cell_length_c                   15.076(7)
_cell_measurement_reflns_used    3407
_cell_measurement_temperature    145(2)
_cell_measurement_theta_max      30.216
_cell_measurement_theta_min      2.619
_cell_volume                     901.0(7)
_computing_cell_refinement       'SAINT version 6.45A (Bruker, 2003)'
_computing_data_collection       'SMART version 5.054 (Bruker, 1999)'
_computing_data_reduction        'SAINT version 6.45A (Bruker, 2003)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      145(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'Bruker SMART 6K CCD Detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8879
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    0.150
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (G. Sheldrick, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         4981
_refine_ls_number_restraints     138
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0891P)^2^+0.0305P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1325
_refine_ls_wR_factor_ref         0.1512
_reflns_number_gt                3388
_reflns_number_total             4981
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b715349j.txt
_cod_data_source_block           07has003
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        901.1(7)
_cod_database_code               7201774