Tunable Molecular MoS2 Edge-Site Mimics for Catalytic Hydrogen Production.
Garrett, Benjamin R.; Polen, Shane M.; Click, Kevin A.; He, Mingfu; Huang, Zhongjie; Hadad, Christopher M.; Wu, Yiying; Inorganic chemistry 55 (2016) 3960–3966; doi:10.1021/acs.inorgchem.6b00206

data_4347471
_publ_section_title
;
 Tunable Molecular MoS2 Edge-Site Mimics for Catalytic Hydrogen
 Production.
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3960
_journal_page_last               3966
_journal_paper_doi               10.1021/acs.inorgchem.6b00206
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C12 H12 Mo1 N2 O3 S4, C7 H8'
_chemical_formula_sum            'C19 H20 Mo N2 O3 S4'
_chemical_formula_weight         548.55
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2015-03-30T17:52:25-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 116.144(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2930(2)
_cell_length_b                   10.7524(1)
_cell_length_c                   14.7693(1)
_cell_measurement_reflns_used    5260
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.02
_cell_measurement_wavelength     0.71073
_cell_volume                     2180.14(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_orient_matrix_UB_11      -0.054226
_diffrn_orient_matrix_UB_12      0.063903
_diffrn_orient_matrix_UB_13      -0.016218
_diffrn_orient_matrix_UB_21      -0.027557
_diffrn_orient_matrix_UB_22      -0.022807
_diffrn_orient_matrix_UB_23      -0.070445
_diffrn_orient_matrix_UB_31      -0.044599
_diffrn_orient_matrix_UB_32      -0.063606
_diffrn_orient_matrix_UB_33      0.008966
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_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            42939
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.474
_diffrn_reflns_theta_min         2.406
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    1.008
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     330
_refine_ls_number_reflns         4986
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0253
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0297P)^2^+1.3812P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0613
_refine_ls_wR_factor_ref         0.0639
_reflns_number_gt                4443
_reflns_number_total             4986
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00206_si_003.cif
_cod_data_source_block           Wu2051
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C19 H20 Mo1 N2 O3 S4'
_cod_database_code               4347471