A Highly Sensitive C3-Symmetric Schiff-Base Fluorescent Probe for Cd(2+)
Jiang, Xiu-Juan; Li, Min; Lu, Hong-Lin; Xu, Lin-Hua; Xu, Hong; Zang, Shuang-Quan; Tang, Ming-Sheng; Hou, Hong-Wei; Mak, Thomas C. W.; Inorganic chemistry  (2014) 141202101910005–; doi:10.1021/ic501279y

data_4341804
_publ_section_title
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 A Highly Sensitive C3-Symmetric Schiff-Base Fluorescent Probe for Cd(2+)
;
_journal_name_full               'Inorganic chemistry'
_journal_page_first              141202101910005
_journal_paper_doi               10.1021/ic501279y
_journal_year                    2014
_chemical_formula_sum            'C74 H76 Cd6 N30 O39'
_chemical_formula_weight         2684.05
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.849(12)
_cell_angle_beta                 93.549(11)
_cell_angle_gamma                105.653(13)
_cell_formula_units_Z            1
_cell_length_a                   11.9248(17)
_cell_length_b                   13.2788(19)
_cell_length_c                   16.859(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2555.9(6)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1367
_diffrn_reflns_av_sigmaI/netI    0.2802
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16938
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    1.324
_exptl_absorpt_correction_T_max  0.7247
_exptl_absorpt_correction_T_min  0.6767
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1330
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.297
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         8982
_refine_ls_number_restraints     107
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.2693
_refine_ls_R_factor_gt           0.1136
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0586P)^2^+0.0020P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1953
_refine_ls_wR_factor_ref         0.2512
_reflns_number_gt                3316
_reflns_number_total             8982
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501279y_si_002.cif
_cod_data_source_block           c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4341804