Copper based coordination polymers based on metalloligands: utilization as heterogeneous oxidation catalysts.
Kumar, Gulshan; Hussain, Firasat; Gupta, Rajeev; Dalton transactions (Cambridge, England : 2003) 47 (2018) 16985–16994; doi:10.1039/c8dt03836h

data_7047952
_publ_section_title
;
 Copper based coordination polymers based on metalloligands: utilization
 as heterogeneous oxidation catalysts.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16985
_journal_page_last               16994
_journal_paper_doi               10.1039/c8dt03836h
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         '0.25(C84 H52 Co2 Cu2.3 N12 O28), 3.25(O)'
_chemical_formula_sum            'C21 H11 Co0.5 Cu0.58 N3 O10.25'
_chemical_formula_weight         535.41
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_symmetry_space_group_name_Hall  '-I 4'
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Olex2 1.2
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2018-09-21 deposited with the CCDC.
2018-11-02 downloaded from the CCDC.
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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_diffrn_reflns_av_R_equivalents  0.0603
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_diffrn_reflns_limit_l_min       -31
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_diffrn_reflns_point_group_measured_fraction_full 0.998
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            green
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_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_max          0.074
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0936P)^2^+33.9488P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                2558
_reflns_number_total             2954
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03836h2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7047952.cif.'
_cod_original_cell_volume        6261(4)
_cod_original_formula_sum        'C21 H11 Co0.50 Cu0.58 N3 O10.25'
_cod_database_code               7047952
_shelx_shelxl_version_number     2017/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C11(H11)
;
_shelx_res_checksum              48917
_shelx_fab_checksum              21268
_olex2_submission_special_instructions 'No special instructions were received'