Cooling-rate dependent single-crystal-to-single-crystal phase transition in an organic co-crystal
Crawford, Adam W.; Groeneman , Ryan; Unruh, Daniel K.; Hutchins, Kristin M.; Chemical Communications  (2019) –; doi:10.1039/C9CC00836E

data_7123025
_publ_section_title
;
 Cooling-rate dependent single-crystal-to-single-crystal phase transition
 in an organic co-crystal
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC00836E
_journal_year                    2019
_chemical_formula_sum            'C18 H12 Br4 N2'
_chemical_formula_weight         575.94
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_symmetry_cell_setting           triclinic
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-10-31T15:21:35-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2019-01-09 deposited with the CCDC.    2019-02-21 downloaded from the CCDC.
;
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_cell_measurement_temperature    189(2)
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_cell_measurement_theta_min      2.45
_cell_volume                     445.64(17)
_computing_cell_refinement       'Bruker SAINT'
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_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      189(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.96
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_max 0.96
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_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.96
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_diffrn_reflns_theta_max         27.552
_diffrn_reflns_theta_min         1.699
_exptl_absorpt_coefficient_mu    9.033
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_correction_T_min  0.5748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.146
_exptl_crystal_description       rod
_exptl_crystal_F_000             274
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
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_refine_diff_density_max         2.024
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0728P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc00836e2.cif
_cod_data_source_block           TBrB_BPE_190K
_cod_original_cell_volume        445.65(17)
_cod_database_code               7123025
_shelx_estimated_absorpt_t_min   0.101
_shelx_estimated_absorpt_t_max   0.298
_shelx_res_checksum              5278