Electrocatalytic hydrogen generation by a trithiolato-bridged dimanganese hexacarbonyl anion with a turnover frequency exceeding 40 000 s^-1^
Kaipeng Hou; Hwa Tiong Poh; Wai Yip Fan; Chem.Commun. 50 (2014) 6630–; doi:10.1039/C4CC02016B

data_7113976
_publ_section_title
;
 Electrocatalytic hydrogen generation by a trithiolato-bridged dimanganese
 hexacarbonyl anion with a turnover frequency exceeding 40 000 s^-1^
;
_journal_name_full               Chem.Commun.
_journal_page_first              6630
_journal_paper_doi               10.1039/C4CC02016B
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C42.5 H34 Cl Mn2.5 N3 O7.25 S3'
_chemical_formula_weight         971.70
_chemical_name_systematic
; 
 ? 
;
_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_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 121.2300(17)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.392(2)
_cell_length_b                   18.9158(13)
_cell_length_c                   18.9647(12)
_cell_measurement_reflns_used    9858
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.34
_cell_volume                     9016.0(11)
_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-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1186
_diffrn_reflns_av_unetI/netI     0.0732
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            92570
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         2.171
_diffrn_source                   'Sealed Microfocusing Source'
_exptl_absorpt_coefficient_mu    0.943
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs, (Sheldrick 2012)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Thin_Pate
_exptl_crystal_F_000             3964
_exptl_crystal_size_max          0.433
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.096
_refine_diff_density_max         1.239
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         9816
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_gt           0.0684
_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^)+(0.0898P)^2^+35.1184P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1679
_refine_ls_wR_factor_ref         0.1908
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6171
_reflns_number_total             9816
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4cc02016b2.cif
_cod_data_source_block           D709
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'Not Measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_formula_sum        'C42.50 H34 Cl Mn2.50 N3 O7.25 S3'
_cod_database_code               7113976
_shelxl_version_number           2013-4
_shelx_res_checksum              22198