Stepwise enhancement of fluorescence induced by anion coordination and non-covalent interactions.
Zhang, Dan; Zhao, Jie; Cao, Liping; Yang, Dong; Chen, Bozhong; Yu, Le; Yang, Xiao-Juan; Wu, Biao; Dalton transactions (Cambridge, England : 2003) 50 (2021) 76–80; doi:10.1039/d0dt03788e

data_7705928
_publ_section_title
;
 Stepwise enhancement of fluorescence induced by anion coordination and
 non-covalent interactions.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              76
_journal_page_last               80
_journal_paper_doi               10.1039/d0dt03788e
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C56 H48 N8 O4, 2(C16 H36 N), C3 H6 O, O4 S'
_chemical_formula_sum            'C91 H126 N10 O9 S'
_chemical_formula_weight         1536.07
_chemical_name_systematic        L+SO4
_chemical_properties_physical    Air-sensitive
_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
_audit_creation_date             2020-08-13
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_audit_update_record
;
2020-08-28 deposited with the CCDC.	2020-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                75.864(4)
_cell_angle_beta                 78.757(4)
_cell_angle_gamma                83.012(4)
_cell_formula_units_Z            4
_cell_length_a                   18.519(3)
_cell_length_b                   20.485(4)
_cell_length_c                   23.872(4)
_cell_measurement_reflns_used    2553
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.56
_cell_measurement_theta_min      2.25
_cell_volume                     8587(3)
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1332
_diffrn_reflns_av_unetI/netI     0.2635
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            61573
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.384
_diffrn_reflns_theta_min         1.124
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0872 before and 0.0607 after correction.
The Ratio of minimum to maximum transmission is 0.8622.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             3320
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.269
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2043
_refine_ls_number_reflns         31146
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      17.549
_refine_ls_R_factor_all          0.2858
_refine_ls_R_factor_gt           0.1172
_refine_ls_shift/su_max          0.195
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2923
_refine_ls_wR_factor_ref         0.4163
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10342
_reflns_number_total             31146
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03788e2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7705928--7705930.cif.
;
_cod_database_code               7705928
_shelx_estimated_absorpt_t_max   0.990
_shelx_estimated_absorpt_t_min   0.980
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C150-C149
 1.53 with sigma of 0.01
 C145-C146
 1.5 with sigma of 0.01
 C167-C168
 1.5 with sigma of 0.01
 C154-C155
 1.5 with sigma of 0.01
 C57-C92
 1.51 with sigma of 0.01
 N19-C149
 1.5 with sigma of 0.01
 H11A-H18G
 1.9 with sigma of 0.01
 H11C-H18H
 1.9 with sigma of 0.01
 H11G-H18I
 1.9 with sigma of 0.01
 C183-C184
 1.42 with sigma of 0.01
 C183-C185
 1.42 with sigma of 0.01
 C183-O19
 1.22 with sigma of 0.01
 C184-C185
 2.5 with sigma of 0.01
 C184-O19
 2.3 with sigma of 0.01
 C185-O19
 2.3 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C183) \\sim Ueq, Uanis(C184) \\sim Ueq, Uanis(C185) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C149) \\sim Ueq, Uanis(C154) \\sim Ueq, Uanis(C155) \\sim Ueq,
Uanis(C151) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(H14D)=Sof(H14E)=Sof(H14J)=Sof(H14K)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=1-FVAR(1)
 Sof(H14B)=Sof(H14C)=Sof(C146)=Sof(H14F)=Sof(H14G)=Sof(H14H)=Sof(H14I)=FVAR(1)
 Sof(H14Q)=Sof(H14R)=Sof(H15E)=Sof(H15F)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=1-FVAR(2)
 Sof(H14O)=Sof(H14P)=Sof(C150)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(H15D)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C113(H11E,H11F), C114(H11G,H11H), C115(H11I,H11J), C117(H11N,H11O), C118(H11P,
 H11Q), C119(H11R,H11S), C121(H12E,H12F), C122(H12G,H12H), C123(H12I,H12J),
 C125(H12N,H12O), C126(H12P,H12Q), C127(H12R,H12S), C129(H12W,H12X), C130(H13B,
 H13C), C131(H13D,H13E), C133(H13I,H13J), C134(H13K,H13L), C135(H13M,H13N),
 C137(H13R,H13S), C138(H13T,H13U), C139(H13V,H13W), C141(H14V,H14W), C142(H14X,
 H14Y), C143(H14Z,H), C145(H14B,H14C), C145(H14D,H14E), C146(H14F,H14G),
 C147(H14H,H14I), C147(H14J,H14K), C149(H14O,H14P), C149(H14Q,H14R), C150(H15A,
 H15B), C151(H15C,H15D), C151(H15E,H15F), C153(H15J,H15K), C154(H15L,H15M),
 C155(H15N,H15O), C157(H15S,H15T), C158(H15U,H15V), C159(H15W,H15X), C161(H16E,
 H16F), C162(H16G,H16H), C163(H16I,H16J), C165(H16N,H16O), C166(H16P,H16Q),
 C167(H16R,H16S), C169(H16W,H16X), C170(H17A,H17B), C171(H17C,H17D), C173(H17H,
 H17I), C174(H17J,H17K), C175(H17L,H17M), C1A(H1AA,H1AB), C1B(H1BA,H1BB)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C16(H16), C17(H17), C19(H19), C20(H20), C23(H23), C24(H24),
  C25(H25), C26(H26), C30(H30), C31(H31), C33(H33), C34(H34), C37(H37),
 C38(H38), C40(H40), C41(H41), C44(H44), C45(H45), C46(H46), C47(H47), C51(H51),
  C52(H52), C54(H54), C55(H55), C60(H60), C61(H61), C62(H62), C63(H63),
 C64(H64), C66(H66), C67(H67), C68(H68), C69(H69), C70(H70), C72(H72), C73(H73),
  C75(H75), C76(H76), C79(H79), C80(H80), C81(H81), C82(H82), C86(H86),
 C87(H87), C89(H89), C90(H90), C93(H93), C94(H94), C96(H96), C97(H97),
 C100(H100), C101(H101), C102(H102), C103(H103), C107(H107), C108(H108),
 C110(H110), C111(H111), N1(H1), N2(H2), N3(H3), N4(H4A), N5(H5A), N6(H6A),
 N7(H7A), N8(H8A), N9(H9), N10(H10A), N11(H11D), N12(H12A), N13(H13A),
 N14(H14A), N15(H15), N16(H16A)
5.c Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C56(H56A,H56B,H56C), C91(H91A,H91B,H91C), C112(H11A,H11B,
 H11C), C116(H11K,H11L,H11M), C120(H12B,H12C,H12D), C124(H12K,H12L,H12M),
 C128(H12T,H12U,H12V), C132(H13F,H13G,H13H), C136(H13O,H13P,H13Q), C140(H14S,
 H14T,H14U), C144(H0AA,HA,HB), C148(H14L,H14M,H14N), C152(H15G,H15H,H15I),
 C156(H15P,H15Q,H15R), C160(H16B,H16C,H16D), C164(H16K,H16L,H16M), C168(H16T,
 H16U,H16V), C172(H17E,H17F,H17G), C176(H17N,H17O,H17P), C181(H18A,H18B,H18C),
 C182(H18D,H18E,H18F), C185(H18G,H18H,H18I), C184(H18J,H18K,H18L)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'