Polymorphism in atrans-Cinnamic Acid Derivative Exhibiting Two Distinct β-type Phases: Structural Properties, [2 + 2] Photodimerization Reactions, and Polymorphic Phase Transition Behavior
Khoj, Manal A.; Hughes, Colan E.; Harris, Kenneth D. M.; Kariuki, Benson M.; Crystal Growth & Design 13 (2013) 4110–; doi:10.1021/cg4009202

data_4508251
_publ_section_title
;
 Polymorphism in atrans-Cinnamic Acid Derivative Exhibiting Two Distinct
 \b-type Phases: Structural Properties, [2 + 2] Photodimerization
 Reactions, and Polymorphic Phase Transition Behavior
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4110
_journal_paper_doi               10.1021/cg4009202
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C9 H7 F O2'
_chemical_formula_sum            'C9 H7 F O2'
_chemical_formula_weight         166.15
_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                93.547(5)
_cell_angle_beta                 96.858(6)
_cell_angle_gamma                94.011(5)
_cell_formula_units_Z            2
_cell_length_a                   3.8430(3)
_cell_length_b                   6.2681(4)
_cell_length_c                   15.9607(12)
_cell_measurement_reflns_used    1211
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.88
_cell_measurement_theta_min      5.60
_cell_volume                     379.82(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0139
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2238
_diffrn_reflns_theta_full        70.00
_diffrn_reflns_theta_max         73.88
_diffrn_reflns_theta_min         5.60
_exptl_absorpt_coefficient_mu    1.011
_exptl_absorpt_correction_T_max  0.9418
_exptl_absorpt_correction_T_min  0.6426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             172
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1448
_refine_ls_number_restraints     146
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0841P)^2^+0.2567P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1549
_refine_ls_wR_factor_ref         0.1646
_reflns_number_gt                1211
_reflns_number_total             1448
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cg4009202_si_001.cif
_cod_data_source_block           bmk1352
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4508251