Photocatalytic reduction of CO<sub>2</sub> to CO and formate by a novel Co(ii) catalyst containing a cis-oxygen atom: photocatalysis and DFT calculations.
Zhu, Cheng-Yi; Zhang, Ya-Qiong; Liao, Rong-Zhen; Xia, Wu; Hu, Jun-Chao; Wu, Jin; Liu, Hongfang; Wang, Feng; Dalton transactions (Cambridge, England : 2003) 47 (2018) 13142–13150; doi:10.1039/c8dt02148a

data_7047289
_publ_section_title
;
 Photocatalytic reduction of CO<sub>2</sub> to CO and formate by a novel
 Co(ii) catalyst containing a cis-oxygen atom: photocatalysis and DFT
 calculations.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13142
_journal_page_last               13150
_journal_paper_doi               10.1039/c8dt02148a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C19 H19 Cl4 Co2 N4 O'
_chemical_formula_weight         579.04
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
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_symmetry_space_group_name_Hall  '-P 2yn'
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_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-05-17 deposited with the CCDC.
2018-08-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.338(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
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_cell_length_b                   18.658(3)
_cell_length_c                   14.430(2)
_cell_measurement_reflns_used    4416
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.90
_cell_measurement_theta_min      2.61
_cell_volume                     2233.3(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_h_min       -11
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_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.80
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.983
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_exptl_absorpt_correction_T_min  0.7552
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1164
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_refine_diff_density_max         1.419
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_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^)+(0.0660P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1124
_refine_ls_wR_factor_ref         0.1293
_reflns_number_gt                3734
_reflns_number_total             5352
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt02148a2.cif
_cod_data_source_block           mo_170314b_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7047289.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7047289