Copper-Organic Cationic Ring with an Inserted Arsenic-Vanadium Polyanionic Cluster for Efficient Catalytic Cr(VI) Reduction Using Formic Acid.
He, Xue-Li; Liu, Yun-Ping; Gong, Kai-Ning; Han, Zhan-Gang; Zhai, Xue-Liang; Inorganic chemistry 54 (2015) 1215–1217; doi:10.1021/ic5030444

data_4342229
_publ_section_title
;
 Copper-Organic Cationic Ring with an Inserted Arsenic-Vanadium
 Polyanionic Cluster for Efficient Catalytic Cr(VI) Reduction Using Formic
 Acid.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1215
_journal_page_last               1217
_journal_paper_doi               10.1021/ic5030444
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C52 H58 As8 Cu4 N8 O43 V14'
_chemical_formula_weight         3049.78
_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_hydrogens   geom
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_cell_angle_gamma                93.014(2)
_cell_formula_units_Z            1
_cell_length_a                   12.0877(18)
_cell_length_b                   12.4169(18)
_cell_length_c                   16.3010(18)
_cell_measurement_reflns_used    4648
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.82
_cell_measurement_theta_min      2.29
_cell_volume                     2184.9(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
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_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0185
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_diffrn_reflns_limit_h_max       14
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_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10967
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    5.468
_exptl_absorpt_correction_T_max  0.440
_exptl_absorpt_correction_T_min  0.411
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.318
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
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_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.874
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         7610
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_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0625
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0807P)^2^+14.4146P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1620
_refine_ls_wR_factor_ref         0.1728
_reflns_number_gt                5775
_reflns_number_total             7610
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5030444_si_001.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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.

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 4342229--4342230.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4342229