Advantages of mechanochemical cocrystallisation in the solid-state chemistry of pigments: colour-tuned fluorescein cocrystals
Bučar, Dejan-Krešimir; Filip, Stefan; Arhangelskis, Mihails; Lloyd, Gareth O.; Jones, William; CrystEngComm 15 (2013) 6289–; doi:10.1039/c3ce41013g

data_7210423
_publ_section_title
;
 Advantages of mechanochemical cocrystallisation in the solid-state
 chemistry of pigments: colour-tuned fluorescein cocrystals
;
_journal_issue                   32
_journal_name_full               CrystEngComm
_journal_page_first              6289
_journal_paper_doi               10.1039/c3ce41013g
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         '(C20 H12 O5), (C4 H4 N2)'
_chemical_formula_structural     '(C20 H12 O5), (C4 H4 N2)'
_chemical_formula_sum            'C24 H16 N2 O5'
_chemical_formula_weight         412.40
_chemical_name_common            'fluorescein:pyrazine cocrystal'
_chemical_name_systematic        ' ?'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.1378(67)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.81238(87)
_cell_length_b                   19.0241(17)
_cell_length_c                   12.7880(14)
_cell_measurement_temperature    293
_cell_volume                     1900.2(3)
_computing_cell_refinement       'DICVOL 06 (Louer et al)'
_computing_data_collection       'X'Pert Data Collector (Panalytical)'
_computing_structure_refinement  'TOPAS Academic (Coelho 2007)'
_computing_structure_solution    'TOPAS Academic (Coelho 2007)'
_diffrn_ambient_temperature      293
_diffrn_detector_type            X'Celerator
_diffrn_measurement_device_type  'Panalytical X'pert Powder'
_diffrn_radiation_monochromator  none
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_exptl_crystal_density_diffrn    1.44150(3)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             856
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.033
_pd_meas_2theta_range_max        59.9402
_pd_meas_2theta_range_min        3.0152
_pd_meas_number_of_points        1725
_pd_meas_scan_method             cont
_pd_proc_ls_background_function  'Chebyshev polynomial'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.040
_pd_proc_ls_prof_wR_expected     0.031
_pd_proc_ls_prof_wR_factor       0.052
_pd_spec_mounting                ' ?'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              14
_pd_spec_size_equat              10
_pd_spec_size_thick              0.5
_refine_ls_goodness_of_fit_all   1.692
_refine_ls_number_constraints    132
_refine_ls_number_parameters     39
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            0.028
_refine_ls_weighting_scheme      calc
_cod_data_source_file            c3ce41013g.txt
_cod_data_source_block           3
_cod_original_cell_volume        1900.22(34)
_cod_database_code               7210423