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_7707430
_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_sum            'C30 H42 Co P2 S2'
_chemical_formula_weight         587.62
_chemical_name_common            CoPS
_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
_audit_update_record
;
2020-05-27 deposited with the CCDC.	2021-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.120(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.658(3)
_cell_length_b                   9.739(3)
_cell_length_c                   14.049(4)
_cell_measurement_reflns_used    4494
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      60.93
_cell_measurement_theta_min      5.211
_cell_volume                     1487.9(7)
_computing_cell_refinement       'APEX3 v2018.7-1 (Bruker AXS, 2018)'
_computing_data_collection
'Bruker Instrument Service v2012.12.0.3 (Bruker AXS, 2012)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS, 2013)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_publication_material  'SHELXTL XL 2018/3 (Bruker AXS, 2018)'
_computing_structure_refinement  'SHELXTL XL 2018/3 (Bruker AXS, 2018)'
_computing_structure_solution    'SHELXTL XT 2014/5 (Bruker AXS, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0267
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21559
_diffrn_reflns_theta_full        30.47
_diffrn_reflns_theta_max         30.47
_diffrn_reflns_theta_min         1.96
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    0.842
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2 (Bruker AXS, 2016)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             622
_exptl_crystal_size_max          0.368
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.198
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         4494
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0208
_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^)+(0.0228P)^2^+0.6193P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0520
_refine_ls_wR_factor_ref         0.0538
_reflns_number_gt                4147
_reflns_number_total             4494
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03270k2.cif
_cod_data_source_block           CoPS
_cod_depositor_comments
'Adding full bibliography for 7707430--7707431.cif.'
_cod_database_code               7707430
_shelx_res_checksum              14634
_shelx_hkl_checksum              50592