Light up detection of heparin based on aggregation-induced emission and synergistic counter ion displacement.
Li, Shiwu; Gao, Meng; Wang, Shuxia; Hu, Rongrong; Zhao, Zujin; Qin, Anjun; Tang, Ben Zhong; Chemical communications (Cambridge, England) 53 (2017) 4795–4798; doi:10.1039/c7cc01602f

data_7119911
_publ_section_title
;
 Light up detection of heparin based on aggregation-induced emission and
 synergistic counter ion displacement.
;
_journal_issue                   35
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4795
_journal_page_last               4798
_journal_paper_doi               10.1039/c7cc01602f
_journal_volume                  53
_journal_year                    2017
_chemical_formula_moiety         '(C27 H38 N2 O2 P), I, H2 O'
_chemical_formula_sum            'C27 H40 I N2 O3 P'
_chemical_formula_weight         598.48
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2015-11-06
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-10-14 deposited with the CCDC.
2017-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.908(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.2819(6)
_cell_length_b                   9.3561(2)
_cell_length_c                   25.4208(7)
_cell_measurement_reflns_used    7626
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      28.1680
_cell_measurement_theta_min      3.7090
_cell_volume                     5774.5(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3587
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details
;
  1 omega  -74.00  105.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       15.8574    0.0000  150.0000 179
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Mo at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0108320000
_diffrn_orient_matrix_UB_12      -0.0381921000
_diffrn_orient_matrix_UB_13      0.0215991000
_diffrn_orient_matrix_UB_21      0.0269663000
_diffrn_orient_matrix_UB_22      -0.0222627000
_diffrn_orient_matrix_UB_23      0.0073646000
_diffrn_orient_matrix_UB_31      0.0030353000
_diffrn_orient_matrix_UB_32      0.0615814000
_diffrn_orient_matrix_UB_33      0.0160595000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            21142
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         3.433
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Mo
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.193
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     626
_refine_ls_number_reflns         11155
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0382P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0954
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8273
_reflns_number_total             11155
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc01602f2.cif
_cod_data_source_block           ryan6molt
_cod_depositor_comments          'Adding full bibliography for 7119911.cif.'
_cod_original_cell_volume        5774.4(2)
_cod_database_code               7119911
_reflns_odcompleteness_completeness 98.54
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C29B-C30B \\sim C29A-C30A \\sim C30A-C31A \\sim C31B-C30B \\sim C32B-C31B
\\sim C31A-C32A \\sim C31B-
 C32C
 with sigma of 0.02
3. Others
 Fixed Sof: C29A(0.6) H29A(0.6) H29B(0.6) C29B(0.4) H29C(0.4) H29D(0.4)
 C30A(0.6) H30A(0.6) H30B(0.6) C30B(0.4) H30C(0.4) H30D(0.4) C31B(0.5)
 C31A(0.5) C32B(0.37) C32A(0.42) C32C(0.21)
4.a Free rotating group:
 O1W(H1WA,H1WB), O1WA(H1WC,H1WD)
4.b Secondary CH2 refined with riding coordinates:
 C1(H1B,H1C), C21(H21C,H21D), C22(H22C,H22D), C23(H23C,H23D), C25(H25C,H25D),
 C26(H26C,H26D), C27(H27C,H27D), C29(H29E,H29F), C30(H30E,H30F), C31(H31A,H31B),
  C1A(H1AA,H1AB), C21A(H21A,H21B), C22A(H22A,H22B), C23A(H23A,H23B), C25A(H25A,
 H25B), C26A(H26A,H26B), C27A(H27A,H27B), C29A(H29A,H29B), C29B(H29C,H29D),
 C30A(H30A,H30B), C30B(H30C,H30D)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), N9(H9), C12(H12), C13(H13), C14(H14), C15(H15),
 C3A(H3A), C6A(H6A), C7A(H7A), N9A(H9A), C12A(H12A), C13A(H13A), C14A(H14A),
 C15A(H15A)
4.d Idealised Me refined as rotating group:
 C24(H24D,H24E,H24F), C28(H28D,H28E,H28F), C32(H32A,H32B,H32C), C24A(H24A,H24B,
 H24C), C28A(H28A,H28B,H28C)
4.e Idealised tetrahedral OH refined as rotating group:
 O1(H1), O1A(H1A)
;
_shelx_res_checksum              87838
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2015-10-14
_olex2_submission_special_instructions 'No special instructions were received'