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_7040113
_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_formula_moiety         'C48 H34 Cd N O17'
_chemical_formula_sum            'C48 H34 Cd N O17'
_chemical_formula_weight         1009.16
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-05-04
_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                79.844(2)
_cell_angle_beta                 82.668(2)
_cell_angle_gamma                71.385(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0495(13)
_cell_length_b                   11.2187(14)
_cell_length_c                   19.950(2)
_cell_measurement_reflns_used    4263
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.14
_cell_measurement_theta_min      2.41
_cell_volume                     2092.0(4)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0207
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10400
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.04
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.605
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0534 before and 0.0338 after correction.
The Ratio of minimum to maximum transmission is 0.9027.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1026
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         7283
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0730P)^2^+2.4650P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1347
_reflns_number_gt                6372
_reflns_number_total             7283
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt02090a2.cif
_cod_data_source_block           2
_cod_depositor_comments
;Adding full bibliography for 7040112--7040113.cif.

 Adding full bibliography for 7040112--7040113.cif.
;
_cod_database_code               7040113
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H16 of O16, All C(H,H) groups
 At 1.5 times of:
  H5 of O5, H8 of O8, H12 of O12
2.a Riding coordinates:
 O16(H16)
2.b Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B)
2.c Aromatic/amide H refined with riding coordinates:
 C33(H33), C30(H30), C32(H32), C37(H37), C39(H39), C12(H12A), C31(H31),
 C38(H38), C17(H17), C46(H46), C16(H16A), C18(H18), C40(H40), C27(H27),
 C19(H19), C9(H9), C10(H10), C11(H11), C44(H44), C6(H6), C45(H45), C43(H43),
 C4(H4), C25(H25), C3(H3), C24(H24)
2.d Idealised tetrahedral OH refined as rotating group:
 O8(H8), O5(H5), O12(H12)
;
_olex2_submission_special_instructions 'No special instructions were received'