Cationic molybdenum oxo alkylidenes stabilized by N-heterocyclic carbenes: from molecular systems to efficient supported metathesis catalysts
Musso, Janis V.; De Jesus Silva, Jordan; Benedikter, Mathis J.; Groos, Jonas; Frey, Wolfgang; Copéret, Christophe; Buchmeiser, Michael R.; Chemical Science 13 (2022) 8649–8656; doi:10.1039/D2SC03321F

data_1567402
_publ_section_title
;
 Cationic molybdenum oxo alkylidenes stabilized by N-heterocyclic
 carbenes: from molecular systems to efficient supported metathesis
 catalysts
;
_journal_issue                   29
_journal_name_full               'Chemical Science'
_journal_page_first              8649
_journal_page_last               8656
_journal_paper_doi               10.1039/D2SC03321F
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety         'C37 H30 Cl2 F18 Mo N2 O4'
_chemical_formula_sum            'C37 H30 Cl2 F18 Mo N2 O4'
_chemical_formula_weight         1075.47
_chemical_name_common            Mo-2
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2022-02-09 deposited with the CCDC.	2022-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                80.252(2)
_cell_angle_beta                 81.208(2)
_cell_angle_gamma                66.112(3)
_cell_formula_units_Z            2
_cell_length_a                   11.8411(6)
_cell_length_b                   12.4718(7)
_cell_length_c                   15.3713(8)
_cell_measurement_reflns_used    8848
_cell_measurement_temperature    135(2)
_cell_measurement_theta_max      28.294
_cell_measurement_theta_min      1.799
_cell_volume                     2036.64(19)
_computing_cell_refinement       'Bruker APEXII Software Suite, 2008'
_computing_data_collection       'Bruker APEXII Software Suite, 2008'
_computing_data_reduction        'Bruker APEXII Software Suite, 2008'
_computing_molecular_graphics    'SHELXTL-plus, XP (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      135(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'Omega + Phi Scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            43911
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.294
_diffrn_reflns_theta_min         1.799
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.579
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_description       prism
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.323
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.191
_refine_diff_density_max         2.354
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         10061
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0528
_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^)+(0.0726P)^2^+6.6039P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1401
_refine_ls_wR_factor_ref         0.1443
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8848
_reflns_number_total             10061
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc03321f2.cif
_cod_data_source_block           buch262
_cod_database_code               1567402
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.835
_shelx_estimated_absorpt_t_max   0.897
_shelx_res_checksum              13400