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_1548137
_publ_section_title
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 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            'C43 H64 B Cu Mo N11 O2 S'
_chemical_formula_weight         969.40
_chemical_name_common            '[Tp(Pr)MoO(OC6H4-4-Ph)(mu-S)Cu(Me3TACN)]'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.500(16)
_cell_length_b                   27.26(3)
_cell_length_c                   13.249(14)
_cell_measurement_reflns_used    1470
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      2.2
_cell_volume                     5959(11)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.895
_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  0.0679
_diffrn_reflns_av_unetI/netI     0.1755
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.895
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16514
_diffrn_reflns_point_group_measured_fraction_full 0.592
_diffrn_reflns_point_group_measured_fraction_max 0.544
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.197
_diffrn_reflns_theta_min         1.494
_exptl_absorpt_coefficient_mu    0.640
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             2028
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.002(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.685
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         7981
_refine_ls_number_restraints     717
_refine_ls_restrained_S_all      0.662
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0096P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0594
_refine_ls_wR_factor_ref         0.0642
_reflns_Friedel_coverage         0.166
_reflns_Friedel_fraction_full    0.179
_reflns_Friedel_fraction_max     0.162
_reflns_number_gt                3947
_reflns_number_total             7981
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7sc04239f2.cif
_cod_data_source_block           TpiPrMoOOC6H4-4-Ph-mu-SCuMe3tcn_decg1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' 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_original_cell_volume        5960(10)
_cod_database_code               1548137
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              43062
_shelx_fab_checksum              65528