Construction of Identical [2 + 2] Schiff-Base Macrocyclic Ligands by Ln(III) and Zn(II) Template Ions Including Efficient Yb(III) Near-Infrared Sensitizers.
Zhang, Kun; Zhang, Lei; Zhang, Song; Hu, Yong; Zheng, Youxuan; Huang, Wei; Inorganic chemistry 54 (2015) 5295–5300; doi:10.1021/acs.inorgchem.5b00283

data_4342873
_publ_section_title
;
 Construction of Identical [2 + 2] Schiff-Base Macrocyclic Ligands by
 Ln(III) and Zn(II) Template Ions Including Efficient Yb(III)
 Near-Infrared Sensitizers.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5295
_journal_page_last               5300
_journal_paper_doi               10.1021/acs.inorgchem.5b00283
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C64 H60 Cl4 N6 O6 Zn2, 2(N O3)'
_chemical_formula_sum            'C64 H60 Cl4 N8 O12 Zn2'
_chemical_formula_weight         1405.74
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_cell_volume                     6058.9(10)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (BRUKER 2000)'
_computing_data_reduction        'SAINT (BRUKER 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (BRUKER 2000)'
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_theta_max         25.00
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_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.040
_exptl_absorpt_correction_T_max  0.9031
_exptl_absorpt_correction_T_min  0.9031
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            'orange yellow'
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2896
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_refine_diff_density_max         0.598
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     407
_refine_ls_number_reflns         5339
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0406
_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^)+(0.0629P)^2^+4.9243P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1183
_reflns_number_gt                4377
_reflns_number_total             5339
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00283_si_002.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4342868--4342873.cif.
;
_cod_original_cell_volume        6058.7(10)
_cod_database_code               4342873