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_7210426
_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         'C40 H24 O10, C4 H4 N2, 2(C H4 O)'
_chemical_formula_sum            'C46 H36 N2 O12'
_chemical_formula_weight         808.76
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-10-26T18:34:44-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                115.965(7)
_cell_angle_beta                 93.139(5)
_cell_angle_gamma                92.811(6)
_cell_formula_units_Z            1
_cell_length_a                   7.6060(4)
_cell_length_b                   11.1161(9)
_cell_length_c                   12.0927(8)
_cell_measurement_reflns_used    4217
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      1.00
_cell_volume                     914.80(12)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo, Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Mercury (Macrae, 2008)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5815
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  0.8965
_exptl_absorpt_correction_T_min  0.6860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements Sortav (Blessing 1995)
;
_exptl_crystal_colour            'pale orange'
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             422
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         3211
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0870P)^2^+0.0911P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1379
_refine_ls_wR_factor_ref         0.1496
_reflns_number_gt                2457
_reflns_number_total             3211
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3ce41013g.txt
_cod_data_source_block           8
_cod_original_cell_volume        914.80(11)
_cod_database_code               7210426