Two-dimensional structural ordering in a chromophoric ionic liquid for triplet energy migration-based photon upconversion.
Hisamitsu, Shota; Yanai, Nobuhiro; Kouno, Hironori; Magome, Eisuke; Matsuki, Masaya; Yamada, Teppei; Monguzzi, Angelo; Kimizuka, Nobuo; Physical chemistry chemical physics : PCCP 20 (2018) 3233–3240; doi:10.1039/c7cp06266d

data_7229495
_publ_section_title
;
 Two-dimensional structural ordering in a chromophoric ionic liquid for
 triplet energy migration-based photon upconversion.
;
_journal_issue                   5
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              3233
_journal_page_last               3240
_journal_paper_doi               10.1039/c7cp06266d
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C46 H61 O3 P S'
_chemical_formula_weight         724.97
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-09-13 deposited with the CCDC.
2017-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.9120(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.205(13)
_cell_length_b                   9.153(5)
_cell_length_c                   19.653(11)
_cell_measurement_reflns_used    8155
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     4112(4)
_computing_cell_refinement       'Crystal Clear 1.4.0 SP1'
_computing_data_collection       'Rigaku Saturn 70/31K'
_computing_data_reduction        'Crystal Clear 1.4.0 SP1'
_computing_molecular_graphics    'Crystal Maker'
_computing_publication_material
'Yadokari-XG 2014 (Wakita, Nemoto et al., 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014/7)'
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Saturn 724 plus'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'multilayered confocal mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_unetI/netI     0.0647
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            31789
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.472
_diffrn_reflns_theta_min         3.063
_diffrn_source                   'fine-focus rotating anode'
_exptl_absorpt_coefficient_mu    0.156
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         9339
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.1429
_refine_ls_R_factor_gt           0.0914
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1384P)^2^+1.4911P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2355
_refine_ls_wR_factor_ref         0.2767
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5495
_reflns_number_total             9339
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cp06266d2.cif
_cod_data_source_block           170512_P22214DPAS_final
_cod_depositor_comments          'Adding full bibliography for 7229495.cif.'
_cod_database_code               7229495
_shelxl_version_number           2013-4
_shelx_res_checksum              5330