Underwater luminescent labeling materials constructed from a supramolecular approach.
Zhang, Qiao; Wang, Wenbo; Cai, Changyong; Wu, Shuanggen; Li, Jialing; Li, Fenfang; Dong, Shengyi; Materials horizons 9 (2022) 1984–1991; doi:10.1039/d2mh00211f

data_1566920
_publ_section_title
;
 Underwater luminescent labeling materials constructed from a
 supramolecular approach.
;
_journal_issue                   7
_journal_name_full               'Materials horizons'
_journal_page_first              1984
_journal_page_last               1991
_journal_paper_doi               10.1039/d2mh00211f
_journal_volume                  9
_journal_year                    2022
_chemical_formula_moiety         'C30 H28 O4'
_chemical_formula_sum            'C30 H28 O4'
_chemical_formula_weight         452.52
_chemical_name_systematic
(Z)-1,2-bis(3,4-dimethoxyphenyl)-1,2-diphenylethene
_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
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2bq418
_audit_creation_date             2022-04-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-04-13 deposited with the CCDC.	2022-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                116.793(7)
_cell_angle_beta                 90.271(6)
_cell_angle_gamma                101.247(6)
_cell_formula_units_Z            2
_cell_length_a                   10.8910(7)
_cell_length_b                   11.4276(8)
_cell_length_c                   11.5284(9)
_cell_measurement_reflns_used    2230
_cell_measurement_temperature    300
_cell_measurement_theta_max      71.7340
_cell_measurement_theta_min      4.1500
_cell_volume                     1249.11(18)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      300
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0697
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     29.00  57.00   1.00    1.00    --   34.73  38.00 -60.00   28
  2  \w     60.00 104.00   1.00    1.00    --   34.73  38.00 -60.00   44
  3  \w     79.00 104.00   1.00    1.00    --   34.73  38.00 -90.00   25
  4  \w    100.00 166.00   1.00    4.00    --  105.88 111.00 -30.00   66
  5  \w    124.00 150.00   1.00    4.00    --  105.88 111.00 -90.00   26
  6  \w    104.00 169.00   1.00    4.00    --  105.88 111.00-120.00   65
  7  \w     91.00 170.00   1.00    4.00    --  105.88  61.00 -60.00   79
  8  \w    114.00 173.00   1.00    4.00    --  105.88  45.00  30.00   59
  9  \w    100.00 142.00   1.00    4.00    --  105.88 111.00 120.00   42
 10  \w     80.00 173.00   1.00    4.00    --  105.88  77.00  60.00   93
 11  \w     81.00 113.00   1.00    4.00    --  105.88  77.00   0.00   32
 12  \w     29.00  61.00   1.00    1.00    --   34.73  38.00 -90.00   32
 13  \w     59.00 124.00   1.00    4.00    --  105.88 -61.00 -60.00   65
 14  \w     82.00 108.00   1.00    4.00    --  105.88-111.00  30.00   26
 15  \w     55.00 101.00   1.00    4.00    --  105.88 -94.00  90.00   46
 16  \w     39.00  66.00   1.00    4.00    --  105.88 -94.00 -30.00   27
 17  \w     37.00 109.00   1.00    4.00    --  105.88 -94.00 -90.00   72
 18  \w     46.00  86.00   1.00    1.00    --   34.73-125.00-150.00   40
 19  \w     40.00 105.00   1.00    4.00    --  105.88 -94.00-180.00   65
 20  \w     40.00  80.00   1.00    4.00    --  105.88 -45.00-180.00   40
 21  \w     24.00  85.00   1.00    1.00    --   34.73-125.00   0.00   61
 22  \w      4.00  60.00   1.00    1.00    --   34.73 -99.00  90.00   56
 23  \w    -34.00  50.00   1.00    1.00    --   34.73 -38.00 120.00   84
 24  \w     20.00  92.00   1.00    1.00    --   34.73  38.00  60.00   72
 25  \w    -59.00 -30.00   1.00    1.00    --  -34.73  19.00  60.00   29
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0240215000
_diffrn_orient_matrix_UB_12      0.1536701000
_diffrn_orient_matrix_UB_13      0.0835135000
_diffrn_orient_matrix_UB_21      0.1059366000
_diffrn_orient_matrix_UB_22      -0.0047765000
_diffrn_orient_matrix_UB_23      0.0857283000
_diffrn_orient_matrix_UB_31      0.0961047000
_diffrn_orient_matrix_UB_32      0.0184765000
_diffrn_orient_matrix_UB_33      -0.0913307000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7417
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.597
_diffrn_reflns_theta_min         4.162
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.167
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         4404
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0526
_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^)+(0.0700P)^2^+0.0553P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1301
_refine_ls_wR_factor_ref         0.1487
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3240
_reflns_number_total             4404
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2mh00211f2.cif
_cod_data_source_block           exp_2090
_cod_depositor_comments
'Adding full bibliography for 1566920--1566921.cif.'
_cod_original_cell_volume        1249.11(17)
_cod_database_code               1566920
_shelxl_version_number           2014-1
_chemical_oxdiff_formula         'C100 H100 O2'
_shelx_estimated_absorpt_t_max   0.940
_shelx_estimated_absorpt_t_min   0.884
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C20(H20), C23(H23), C25(H25), C26(H26)
2.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.690
_oxdiff_exptl_absorpt_empirical_full_min 0.719