[MoO(S<sub>2</sub>)<sub>2</sub>L]<sup>1-</sup> (L = picolinate or pyrimidine-2-carboxylate) Complexes as MoS<sub>x</sub>-Inspired Electrocatalysts for Hydrogen Production in Aqueous Solution.
Garrett, Benjamin R.; Click, Kevin A.; Durr, Christopher B.; Hadad, Christopher M.; Wu, Yiying; Journal of the American Chemical Society 138 (2016) 13726–13731; doi:10.1021/jacs.6b08652

data_4131007
_publ_section_title
;
 [MoO(S<sub>2</sub>)<sub>2</sub>L]<sup>1-</sup> (L = picolinate or
 pyrimidine-2-carboxylate) Complexes as MoS<sub>x</sub>-Inspired
 Electrocatalysts for Hydrogen Production in Aqueous Solution.
;
_journal_issue                   41
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13726
_journal_page_last               13731
_journal_paper_doi               10.1021/jacs.6b08652
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C14 H24 Mo N2 O3 S4'
_chemical_formula_weight         492.53
_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_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 109.872(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6807(10)
_cell_length_b                   12.2202(10)
_cell_length_c                   13.4341(10)
_cell_measurement_reflns_used    3283
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.32
_cell_volume                     1957.8(3)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11555
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.047
_diffrn_reflns_theta_max         25.047
_diffrn_reflns_theta_min         2.319
_exptl_absorpt_coefficient_mu    1.112
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_description       plate
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3458
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0278
_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^)+(0.0359P)^2^+0.4317P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0706
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2883
_reflns_number_total             3458
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b08652_si_003.cif
_cod_data_source_block           pic_07_13_2016_0m_a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4131007
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.851
_shelx_estimated_absorpt_t_max   0.936
_shelx_res_checksum              16291
_shelx_hkl_checksum              23067