Tuning the aggregation-induced enhanced emission behavior and self-assembly of phosphole-lipids
Zisu Wang; Benjamin S. Gelfand; Pengcheng Dong; Simon Trudel; Thomas Baumgartner; Journal of Materials Chemistry C 4 (2016) 2936–2944; doi:10.1039/C5TC03311J

data_7234640
_publ_section_title
;
 Tuning the aggregation-induced enhanced emission behavior and
 self-assembly of phosphole-lipids
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              2936
_journal_page_last               2944
_journal_paper_doi               10.1039/C5TC03311J
_journal_volume                  4
_journal_year                    2016
_chemical_formula_moiety         'C53 H70 O2 P S2, Br'
_chemical_formula_sum            'C53 H70 Br O2 P S2'
_chemical_formula_weight         914.09
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
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_cell_angle_beta                 77.5714(16)
_cell_angle_gamma                80.3446(13)
_cell_formula_units_Z            2
_cell_length_a                   9.5341(3)
_cell_length_b                   14.4282(4)
_cell_length_c                   18.4781(4)
_cell_measurement_temperature    173(2)
_cell_volume                     2443.82(12)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
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_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0608
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_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
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_diffrn_reflns_limit_k_max       18
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_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
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_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.562
_diffrn_reflns_theta_min         2.446
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.998
_exptl_absorpt_correction_T_max  0.9800
_exptl_absorpt_correction_T_min  0.9420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sheldrick, G. M., SADABS 1997'
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_description       block
_exptl_crystal_F_000             972
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.794
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         11196
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0682
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+6.0290P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1309
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8263
_reflns_number_total             11196
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Mater-Chem-C-2016-4-2936.cif
_cod_data_source_block           shelx
_cod_database_code               7234640
_shelx_res_checksum              45857
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