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_1546048
_publ_section_title
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 Powder diffraction and crystal structure prediction identify four new
 coumarin polymorphs
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_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          339.35
_chemical_name_common            coumarin
_chemical_name_systematic        2H-chromene-2-one
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_update_record
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2017-04-07 deposited with the CCDC.
2017-05-03 downloaded from the CCDC.
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_cell_angle_alpha                90.00000
_cell_angle_beta                 94.237(5)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   3.97954(16)
_cell_length_b                   15.2907(3)
_cell_length_c                   5.8583(2)
_cell_measurement_temperature    298
_cell_volume                     355.50(2)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      298
_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     0.410639
_diffrn_source_type              synchrotron
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_description       powder
_exptl_crystal_F_000             152
_exptl_crystal_recrystallization_method 'From the Melt'
_pd_meas_2theta_range_inc        0.002000
_pd_meas_2theta_range_max        42.000000
_pd_meas_2theta_range_min        0.002000
_pd_proc_2theta_range_inc        0.002000
_pd_proc_2theta_range_max        16.00000
_pd_proc_2theta_range_min        2.50000
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_prof_R_factor        6.97
_pd_proc_ls_prof_wR_expected     6.49
_pd_proc_ls_prof_wR_factor       9.67
_pd_proc_number_of_points        6751
_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   1.49
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     29
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            11.96
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            c7sc00168a2.cif
_cod_data_source_block           coumarin_II_RT
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
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_cod_database_code               1546048