Photochemical reduction of Cr(vi) compounds by amino acid Schiff base copper complexes with a hydroxyl group and titanium oxide composites in aqueous solutions
Miyagawa, Yoshito; Tsatsuryan, Arshak; Haraguchi, Tomoyuki; Shcherbakov, Igor; Akitsu, Takashiro; New Journal of Chemistry 44 (2020) 16665–16674; doi:10.1039/D0NJ02481C

data_7059951
_publ_section_title
;
 Photochemical reduction of Cr(vi) compounds by amino acid Schiff base
 copper complexes with a hydroxyl group and titanium oxide composites in
 aqueous solutions
;
_journal_issue                   38
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16665
_journal_page_last               16674
_journal_paper_doi               10.1039/D0NJ02481C
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C9 H8 Cu N O4'
_chemical_formula_sum            'C9 H8 Cu N O4'
_chemical_formula_weight         257.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-02-18 deposited with the CCDC.	2020-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.632(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.3126(13)
_cell_length_b                   13.094(3)
_cell_length_c                   11.740(3)
_cell_measurement_reflns_used    5665
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.8578
_cell_measurement_theta_min      2.3365
_cell_volume                     970.0(4)
_computing_data_collection
'Bruker APEX3'_computing_cell_refinement              'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'ORTEP-3 and Mercury'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-III CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11551
_diffrn_reflns_theta_full        27.76
_diffrn_reflns_theta_max         27.76
_diffrn_reflns_theta_min         2.33
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.243
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.702
_refine_diff_density_min         -0.572
_refine_ls_extinction_coef       0.011(2)
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2260
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.6062P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1294
_reflns_number_gt                1897
_reflns_number_total             2260
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj02481c2.cif
_cod_data_source_block           CuGDB2
_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/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7059950--7059952.cif.
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_cod_database_code               7059951
_shelx_res_checksum              52359