Sulfonated Schiff base copper(ii) complexes as efficient and selective catalysts in alcohol oxidation: syntheses and crystal structures
Hazra, Susanta; Martins, Luísa M. D. R. S.; Guedes da Silva, M. Fátima C.; Pombeiro, Armando J. L.; RSC Advances 5 (2015) 90079–; doi:10.1039/C5RA19498A

data_7236012
_publ_section_title
;
 Sulfonated Schiff base copper(ii) complexes as efficient and selective
 catalysts in alcohol oxidation: syntheses and crystal structures
;
_journal_issue                   109
_journal_name_full               'RSC Advances'
_journal_page_first              90079
_journal_paper_doi               10.1039/C5RA19498A
_journal_volume                  5
_journal_year                    2015
_chemical_formula_sum            'C27 H28 Cu N4 O7 S'
_chemical_formula_weight         616.13
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2015-07-07 deposited with the CCDC.
2015-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                103.893(1)
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_cell_volume                     1371.79(7)
_computing_cell_refinement       'Bruker SAINT'
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_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-1997 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II PHOTON'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0341
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.191
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_exptl_absorpt_coefficient_mu    0.925
_exptl_absorpt_correction_T_max  0.8588
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_exptl_absorpt_correction_type   multi-scan
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.7340P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1125
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_reflns_number_total             5473
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           SH619_3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_space_group_crystal_system' value 'Triclinic' was changed
to 'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               7236012
_shelx_estimated_absorpt_t_min   0.802
_shelx_estimated_absorpt_t_max   0.859
_shelxl_version_number           2014-1
_shelx_res_checksum              71866