Models for Aerobic Carbon Monoxide Dehydrogenase: Synthesis, Characterization and Reactivity of Paramagnetic MoVO(μ-S)CuI Complexes
Gourlay, Craig; Nielsen, David John; Evans, David J.; White, Jonathan; Young, Charles Graham; Chemical Science  (2017) –; doi:10.1039/C7SC04239F

data_1548135
_publ_section_title
;
 Models for Aerobic Carbon Monoxide Dehydrogenase: Synthesis,
 Characterization and Reactivity of Paramagnetic MoVO(\m-S)CuI Complexes
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C7SC04239F
_journal_year                    2017
_chemical_formula_sum            'C35 H57 B Cu Mo N10 O2 S'
_chemical_formula_weight         852.25
_chemical_name_common            '[Tp(Pr)MoO(OPh)(mu-S)Cu(Me3TACN)]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-09-25 deposited with the CCDC.
2017-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.228(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.144(4)
_cell_length_b                   12.088(3)
_cell_length_c                   24.020(6)
_cell_measurement_reflns_used    1636
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      22.26
_cell_measurement_theta_min      2.30
_cell_volume                     4680(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1667
_diffrn_reflns_av_unetI/netI     0.2382
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            22336
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.263
_exptl_absorpt_coefficient_mu    0.805
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1780
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.849
_refine_diff_density_min         -1.195
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.819
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         8207
_refine_ls_number_restraints     802
_refine_ls_restrained_S_all      0.787
_refine_ls_R_factor_all          0.1864
_refine_ls_R_factor_gt           0.0814
_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^)+(0.0963P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1789
_refine_ls_wR_factor_ref         0.2075
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3302
_reflns_number_total             8209
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7sc04239f2.cif
_cod_data_source_block           TpiPrMoOOPh-mu-SCuMe3tcn_decg10
_cod_database_code               1548135
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              55723
_shelx_fab_checksum              3242