H2 Evolution by a Cobalt Selenolate Electrocatalyst and Related Mechanistic Studies
Downes, Courtney A.; Yoo, Joseph W.; Orchanian, Nicholas M.; Haiges, Ralf; Marinescu, Smaranda C.; Chem. Commun.  (2017) –; doi:10.1039/C7CC02473H

data_7120046
_publ_section_title
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 H2 Evolution by a Cobalt Selenolate Electrocatalyst and Related
 Mechanistic Studies
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC02473H
_journal_year                    2017
_chemical_formula_moiety         'C24 H20 P, C12 H8 Co Se4'
_chemical_formula_sum            'C36 H28 Co P Se4'
_chemical_formula_weight         866.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
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2017-03-28 deposited with the CCDC.
2017-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.567(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.1283(8)
_cell_length_b                   12.1688(6)
_cell_length_c                   16.3580(8)
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      69.9846
_cell_measurement_theta_min      5.1494
_cell_volume                     3189.4(3)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection
'Bruker Instrument Service v2012.12.0.3 (Bruker AXS, 2012'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 807)'
_computing_publication_material  'SHELXTL XL 2014/7 (Bruker AXS, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL XT 2014/4 (Bruker AXS, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega- and phi-scans'
_diffrn_radiation_monochromator  'multi-layer optics'
_diffrn_radiation_type           'CuK\a '
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            41906
_diffrn_reflns_theta_full        70.32
_diffrn_reflns_theta_max         70.32
_diffrn_reflns_theta_min         4.56
_diffrn_source                   'IuS microsource'
_exptl_absorpt_coefficient_mu    10.100
_exptl_absorpt_correction_T_max  0.70
_exptl_absorpt_correction_T_min  0.51
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2 (Bruker AXS, 2012)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             1688
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.159
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.038
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.402
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         3039
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0234
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0295P)^2^+4.0287P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0551
_refine_ls_wR_factor_ref         0.0569
_reflns_number_gt                2799
_reflns_number_total             3039
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc02473h2.cif
_cod_data_source_block           C36H28CoPSe4
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' 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 
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_cod_database_code               7120046
_shelx_res_checksum              13585