Electrocatalytic syngas generation with a redox non-innocent cobalt 2-phosphinobenzenethiolate complex.
Orchanian, Nicholas M.; Hong, Lorena E.; Velazquez, David A.; Marinescu, Smaranda C.; Dalton transactions (Cambridge, England : 2003) 50 (2021) 10779–10788; doi:10.1039/d0dt03270k

data_7707431
_publ_section_title
;
 Electrocatalytic syngas generation with a redox non-innocent cobalt
 2-phosphinobenzenethiolate complex.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10779
_journal_page_last               10788
_journal_paper_doi               10.1039/d0dt03270k
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C24 H36 Co K P2 S2'
_chemical_formula_sum            'C24 H36 Co K P2 S2'
_chemical_formula_weight         548.62
_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   geom
_audit_update_record
;
2021-05-01 deposited with the CCDC.	2021-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.798(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.737(5)
_cell_length_b                   8.456(3)
_cell_length_c                   21.277(7)
_cell_measurement_reflns_used    9594
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      61.222
_cell_measurement_theta_min      5.184
_cell_volume                     2651.2(16)
_computing_cell_refinement       'APEX2 v2018.1-0 (Bruker AXS, 2018)'
_computing_data_collection
'Bruker Instrument Service v2012.12.0.3 (Bruker AXS, 2012)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS, 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_publication_material  'SHELXTL XT 2017/1 (Bruker AXS, 2017)'
_computing_structure_refinement  'SHELXTL XT 2017/1 (Bruker AXS, 2017)'
_computing_structure_solution    'SHELXTL XT 2014/5 (Bruker AXS, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega- and phi-scans'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_type           'MoK\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            63488
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         30.66
_diffrn_reflns_theta_min         1.67
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    1.093
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2 (Bruker AXS, 2016)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.094
_refine_diff_density_min         -0.327
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         8126
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0333
_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^)+(0.0405P)^2^+1.3336P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0806
_reflns_number_gt                6701
_reflns_number_total             8126
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03270k2.cif
_cod_data_source_block           David_red_CoPS_TS
_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.

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

 Adding full bibliography for 7707430--7707431.cif.
;
_cod_original_cell_volume        2651.2(14)
_cod_database_code               7707431
_shelx_res_checksum              80857
_shelx_hkl_checksum              62461