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_2021179
_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 Br0.49 Cl0.51 O2'
_chemical_formula_moiety         'C9 H7 Br0.49 Cl0.51 O2'
_chemical_formula_sum            'C9 H7 Br0.49 Cl0.51 O2'
_chemical_formula_weight         204.38
_chemical_name_systematic
;
3-(3-Chloro/bromophenyl)prop-2-enoic acid
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 111.81(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.054(5)
_cell_length_b                   3.9451(7)
_cell_length_c                   24.661(5)
_cell_measurement_reflns_used    946
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      71.2700
_cell_measurement_theta_min      3.8670
_cell_volume                     1721.1(7)
_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 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type
'Agilent SuperNova Dual Source diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            5012
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.406
_diffrn_reflns_theta_min         3.861
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.828
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_description       needle
_exptl_crystal_F_000             823
_exptl_crystal_size_max          0.185
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.043
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.422
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         1706
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0494
_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^)+(0.0740P)^2^+0.5938P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1516
_reflns_number_gt                1181
_reflns_number_total             1706
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ku3223sup1.cif
_cod_data_source_block           II
_cod_database_code               2021179
_shelx_estimated_absorpt_t_min   0.469
_shelx_estimated_absorpt_t_max   0.819
_shelx_hkl_checksum              93409
_shelx_res_checksum              39520
_cod_database_fobs_code 2021179