Electron-Transfer Chain Catalysis of η2-Arene, η2-Alkene, and η2-Ketone Exchange on Molybdenum
Dakermanji, Steven J.; Smith, Jacob A.; Westendorff, Karl S.; Pert, Emmit K.; Chung, Andrew D.; Myers, Jeffery T.; Welch, Kevin D.; Dickie, Diane A.; Harman, W. Dean; ACS Catalysis  (2019) 11274–; doi:10.1021/acscatal.9b04191

data_4516212
_publ_section_title
;
 Electron-Transfer Chain Catalysis of \h2-Arene, \h2-Alkene, and
 \h2-Ketone Exchange on Molybdenum
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              11274
_journal_paper_doi               10.1021/acscatal.9b04191
_journal_year                    2019
_chemical_formula_sum            'C22 H30 B Mo N9 O'
_chemical_formula_weight         543.30
_chemical_name_common            MoTp(NO)(DMAP)(\h2-Cyclohexene)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 94.3520(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6622(3)
_cell_length_b                   18.8079(5)
_cell_length_c                   12.1539(4)
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      29.5452
_cell_measurement_theta_min      2.2005
_cell_volume                     2430.24(12)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service v2017.5.0.0'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            31868
_diffrn_reflns_theta_full        29.62
_diffrn_reflns_theta_max         29.62
_diffrn_reflns_theta_min         2.00
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.574
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.327
_exptl_crystal_size_mid          0.159
_exptl_crystal_size_min          0.138
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.408
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         6827
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0241
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0269P)^2^+1.1966P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0570
_refine_ls_wR_factor_ref         0.0602
_reflns_number_gt                5850
_reflns_number_total             6827
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs9b04191_si_012.cif
_cod_data_source_block           10
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4516212
_shelx_res_checksum              71254
_shelx_hkl_checksum              46591