The influence of structural isomerism on fluorescence and organic dye selective adsorption in two complexes based on flexible ligands.
Huang, Wen-Huan; Li, Jia-Zhi; Gao, Lu-Sha; Wang, Yan-Xin; Liu, Shu-Ya; Jiang, Min; Liu, Tong; Wang, Yao-Yu; Dalton transactions (Cambridge, England : 2003) 45 (2016) 15060–15066; doi:10.1039/c6dt02090a

data_7040112
_publ_section_title
;
 The influence of structural isomerism on fluorescence and organic dye
 selective adsorption in two complexes based on flexible ligands.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15060
_journal_page_last               15066
_journal_paper_doi               10.1039/c6dt02090a
_journal_volume                  45
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C66 H60 Cd3 N4 O23'
_chemical_formula_sum            'C66 H60 Cd3 N4 O23'
_chemical_formula_weight         1614.38
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_Hall           'P 32 2"'
_space_group_name_H-M_alt        'P 32 2 1'
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-07-14
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2016-07-26 deposited with the CCDC.
2016-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   15.398(8)
_cell_length_b                   15.398(8)
_cell_length_c                   25.456(14)
_cell_measurement_reflns_used    6154
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.703
_cell_measurement_theta_min      2.275
_cell_volume                     5227(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  multi-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0932
_diffrn_reflns_av_unetI/netI     0.0818
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            26212
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.53
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.985
_exptl_absorpt_correction_T_max  0.8349
_exptl_absorpt_correction_T_min  0.7499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2436
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_platon_squeeze_details
;
;
_refine_diff_density_max         1.558
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.146
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         6154
_refine_ls_number_restraints     270
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0703
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1194P)^2^+4.9570P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1780
_refine_ls_wR_factor_ref         0.2044
_reflns_number_gt                4349
_reflns_number_total             6154
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt02090a2.cif
_cod_data_source_block           1
_cod_depositor_comments
;Adding full bibliography for 7040112--7040113.cif.

 Adding full bibliography for 7040112--7040113.cif.
;
_cod_database_code               7040112
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H4WC,H4WD} of O4WB, All C(H,H) groups
 At 1.5 times of:
  {H1WA,H1WB} of O1W, {H4WA,H4WB} of O4WA, {H2WA,H2WB} of O2W
2. Restrained distances
 Cd2-O3W
 2.3 with sigma of 0.02
 C28B-C29 \\sim C29-C28A
 with sigma of 0.02
 C27A-C26A \\sim C26B-C27B
 with sigma of 0.02
 C27B-C28B \\sim C28A-C27A
 with sigma of 0.02
 N1A-Cd1 \\sim Cd1-N1B
 with sigma of 0.02
3. Rigid bond restraints
 Cd2, O2W
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
O6 \\sim C15 \\sim C18 \\sim C16 \\sim C17 \\sim C20 \\sim C19: within 3.8A
with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(C28B) \\sim Ueq, Uanis(C27B) \\sim Ueq, Uanis(C28A) \\sim Ueq,
Uanis(C27A) \\sim Ueq, Uanis(C26B) \\sim Ueq, Uanis(C25B) \\sim Ueq,
Uanis(C24B) \\sim Ueq, Uanis(N1B) \\sim Ueq, Uanis(C22B) \\sim Ueq, Uanis(C23B)
\\sim Ueq, Uanis(C26A) \\sim Ueq, Uanis(C25A) \\sim Ueq, Uanis(C24A) \\sim Ueq,
Uanis(N1A) \\sim Ueq, Uanis(C22A) \\sim Ueq, Uanis(C23A) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.005
Uanis(C4B) \\sim Ueq, Uanis(C4A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.005
Uanis(C3A) \\sim Ueq, Uanis(C3B) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.005
Uanis(O3W) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(O5W) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(O4WB) \\sim Ueq, Uanis(O4WA) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.005
Uanis(C28A) = Uanis(C28B)
Uanis(C27A) = Uanis(C27B)
Uanis(C26A) = Uanis(C26B)
Uanis(C23A) = Uanis(C23B)
Uanis(C22A) = Uanis(C22B)
Uanis(C24B) = Uanis(C24A)
Uanis(C25A) = Uanis(C25B)
Uanis(N1A) = Uanis(N1B)
Uanis(C3B) = Uanis(C3A)
Uanis(C4A) = Uanis(C4B)
5. Others
 Sof(C28B)=Sof(H28A)=Sof(H28B)=Sof(C27B)=Sof(H27A)=Sof(H27B)=Sof(C26B)=
 Sof(C25B)=Sof(H25B)=Sof(C24B)=Sof(H24B)=Sof(N1B)=Sof(C22B)=Sof(H22B)=Sof(C23B)=
 Sof(H23B)=1-FVAR(1)
 Sof(C28A)=Sof(H28C)=Sof(H28D)=Sof(C27A)=Sof(H27C)=Sof(H27D)=Sof(C26A)=
 Sof(C25A)=Sof(H25A)=Sof(C24A)=Sof(H24A)=Sof(N1A)=Sof(C22A)=Sof(H22A)=Sof(C23A)=
 Sof(H23A)=FVAR(1)
 Sof(C4B)=Sof(H4B)=Sof(C3B)=Sof(H3B)=1-FVAR(2)
 Sof(C4A)=Sof(H4A)=Sof(C3A)=Sof(H3A)=FVAR(2)
 Sof(O4WB)=Sof(H4WC)=Sof(H4WD)=1-FVAR(3)
 Sof(O4WA)=Sof(H4WA)=Sof(H4WB)=FVAR(3)
 Fixed Sof: Cd2(0.5) O2W(0.5) H2WA(0.5) H2WB(0.5) O3W(0.5)
6.a Riding coordinates:
 O2W(H2WA,H2WB), O1W(H1WA,H1WB), O5W(H5W), O4WA(H4WA,H4WB), O4WB(H4WC,H4WD)
6.b Secondary CH2 refined with riding coordinates:
 C28B(H28A,H28B), C27B(H27A,H27B), C28A(H28C,H28D), C27A(H27C,H27D)
6.c Aromatic/amide H refined with riding coordinates:
 C31(H31), C14(H14), C12(H12), C6(H6), C5(H5), C18(H18), C30(H30), C17(H17),
 C9(H9), C32(H32), C19(H19), C4B(H4B), C3B(H3B), C16(H16), C33(H33), C4A(H4A),
 C3A(H3A), C25B(H25B), C24B(H24B), C22B(H22B), C23B(H23B), C25A(H25A),
 C24A(H24A), C22A(H22A), C23A(H23A)
6.d Fitted hexagon refined as free rotating group:
 C26B(C25B,C24B,N1B,C22B,C23B), C26A(C25A,C24A,N1A,C22A,C23A)
;
_olex2_submission_special_instructions 'No special instructions were received'