Two Schiff base ligands for distiguishing ZnII/CdIIsensing — effect of substituent on fluorecent sensing
Zheng, Zhi-Peng; Wei, Qin; Yin, Wen-Xia; Wan, Lin-Tao; Huang, Xia; Yu, Ying; Cai, Prof. Yue-Peng; RSC Adv.  (2015) –; doi:10.1039/C5RA00987A

data_7219763
_publ_section_title
;
 Two Schiff base ligands for distiguishing ZnII/CdIIsensing --- effect of
 substituent on fluorecent sensing
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA00987A
_journal_year                    2015
_chemical_formula_sum            'C79 H71 Cd5 Cl4 N12 O7.5'
_chemical_formula_weight         2012.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-08-29 deposited with the CCDC.
2015-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 111.272(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.1807(10)
_cell_length_b                   14.3707(7)
_cell_length_c                   29.3758(12)
_cell_measurement_reflns_used    7838
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.21
_cell_measurement_theta_min      2.17
_cell_volume                     7938.9(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            38452
_diffrn_reflns_theta_full        24.58
_diffrn_reflns_theta_max         24.58
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    1.514
_exptl_absorpt_correction_T_max  0.8634
_exptl_absorpt_correction_T_min  0.7416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3988
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.065
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     973
_refine_ls_number_reflns         13295
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0389
_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^)+(0.0295P)^2^+10.0296P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0920
_reflns_number_gt                9050
_reflns_number_total             13295
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra00987a2.cif
_cod_data_source_block           CCDC1015694
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 3105 2015-03-04 15:46:00Z robertas 

2018-07-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C158 H142 Cd10 Cl8 N24 O15'
_cod_original_formula_weight         4024.56
_cod_original_formula_units_Z            2
_cod_original_cell_volume        7938.9(6)
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7219763