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_1548138
_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            'C39 H65 B Cu Mo N10 O2 S'
_chemical_formula_weight         908.36
_chemical_name_common            '[Tp(Pr)MoO(OC6H4-2-sBu)(mu-S)Cu(Me3TACN)]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        i_1_2/c_1
_symmetry_space_group_name_Hall  '-I 2yc'
_symmetry_space_group_name_H-M   'I 1 2/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                 92.546(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.477(3)
_cell_length_b                   11.9547(18)
_cell_length_c                   39.141(7)
_cell_measurement_reflns_used    1475
_cell_measurement_temperature    130.0(2)
_cell_measurement_theta_max      25.49
_cell_measurement_theta_min      2.21
_cell_volume                     10507(3)
_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      130.0(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.933
_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  0.1414
_diffrn_reflns_av_unetI/netI     0.2711
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            32423
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.361
_diffrn_reflns_theta_min         1.781
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            BROWN
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             3816
_exptl_crystal_size_max          0.278
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.102
_refine_diff_density_max         0.774
_refine_diff_density_min         -1.132
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.845
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         12239
_refine_ls_number_restraints     561
_refine_ls_restrained_S_all      0.831
_refine_ls_R_factor_all          0.1858
_refine_ls_R_factor_gt           0.0744
_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^)+(0.0561P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1477
_refine_ls_wR_factor_ref         0.1865
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4797
_reflns_number_total             12239
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7sc04239f2.cif
_cod_data_source_block           TpiPrMoOOC6H4-2-sBu-mu-SCuMe3tcn_decg3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_space_group_crystal_system' value 'MONOCLINIC' changed to
'monoclinic' 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 
;
_cod_database_code               1548138
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              66873
_shelx_fab_checksum              45250