Polymorphic phase transformations of 3-chloro-<i>trans</i>-cinnamic acid and its solid solution with 3-bromo-<i>trans</i>-cinnamic acid
Khoj, Manal A.; Hughes, Colan E.; Harris, Kenneth D. M.; Kariuki, Benson M.; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229618009269

data_2021178
_publ_section_title
;
 Polymorphic phase transformations of 3-chloro-<i>trans</i>-cinnamic acid
 and its solid solution with 3-bromo-<i>trans</i>-cinnamic acid
;
_journal_coeditor_code           KU3223
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618009269
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C9 H7 Br0.43 Cl0.57 O2'
_chemical_formula_moiety         'C9 H7 Br0.43 Cl0.57 O2'
_chemical_formula_sum            'C9 H7 Br0.43 Cl0.57 O2'
_chemical_formula_weight         201.49
_chemical_name_systematic
;
3-(3-Chloro/bromophenyl)prop-2-enoic acid
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 94.871(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3957(8)
_cell_length_b                   4.9381(2)
_cell_length_c                   14.2102(12)
_cell_measurement_reflns_used    1154
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      72.2860
_cell_measurement_theta_min      6.2410
_cell_volume                     866.68(10)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_publication_material
;
SHELXL2013 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type
'Agilent SuperNova Dual Source diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2874
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.921
_diffrn_reflns_theta_min         6.252
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.627
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.893
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_description       needle
_exptl_crystal_F_000             405
_exptl_crystal_size_max          0.289
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.048
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.342
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         1670
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0580P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0972
_reflns_number_gt                1306
_reflns_number_total             1670
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ku3223sup1.cif
_cod_data_source_block           I
_cod_database_code               2021178
_shelx_estimated_absorpt_t_min   0.348
_shelx_estimated_absorpt_t_max   0.808
_shelx_hkl_checksum              79878
_shelx_res_checksum              52895