Powder diffraction and crystal structure prediction identify four new coumarin polymorphs
Shtukenberg, Alexander G.; Zhu, Qiang; Carter, Damien J.; Vogt, Leslie; Hoja, Johannes; Schneider, Elia; Song, Hongxing; Pokroy, Boaz; Polishchuk, Iryna; Tkatchenko, Alexandre; Oganov, Artem R.; Rohl, Andrew L.; Tuckerman, Mark E.; Kahr, Bart; Chem. Sci.  (2017) –; doi:10.1039/C7SC00168A

data_1546046
_publ_section_title
;
 Powder diffraction and crystal structure prediction identify four new
 coumarin polymorphs
;
_journal_name_full               'Chem. Sci.'
_journal_paper_doi               10.1039/C7SC00168A
_journal_year                    2017
_chemical_formula_moiety         'C9 H6 O2'
_chemical_formula_sum            'C9 H6 O2'
_chemical_formula_weight         146.15
_chemical_melting_point          338.05
_chemical_name_common            coumarin
_chemical_name_systematic        2H-chromene-2-one
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_update_record
;
2017-04-07 deposited with the CCDC.
2017-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   24.27024(27)
_cell_length_b                   5.920620(65)
_cell_length_c                   14.18934(27)
_cell_measurement_temperature    90
_cell_volume                     2038.94(5)
_diffrn_ambient_temperature      90
_diffrn_measurement_device_type  'powder diffractometer at ESRF ID22 beamline'
_diffrn_radiation_monochromator  'monochromator at ESRF ID22 beamline'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.39992
_diffrn_source_type              synchrotron
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_description       powder
_exptl_crystal_F_000             912
_exptl_crystal_recrystallization_method 'From the Melt'
_pd_calc_method                  '   Rietveld Refinement'
_pd_meas_2theta_range_inc        0.002000
_pd_meas_2theta_range_max        33.002000
_pd_meas_2theta_range_min        0.502000
_pd_proc_2theta_range_inc        0.002000
_pd_proc_2theta_range_max        21.00000
_pd_proc_2theta_range_min        1.50000
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_prof_R_factor        10.36
_pd_proc_ls_prof_wR_expected     9.09
_pd_proc_ls_prof_wR_factor       12.60
_pd_spec_mounting                '1.0 mm glass capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_equat              1.0
_pd_spec_size_thick              1.0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.387
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     30
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            4.05
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            c7sc00168a2.cif
_cod_data_source_block           Coumarin_IV_90K
_cod_original_cell_volume        2038.935(50)
_cod_database_code               1546046