Reactivity of a trans-[H-Mo[quadruple bond, length as m-dash]Mo-H] unit towards alkenes and alkynes: bimetallic migratory insertion, H-elimination and other reactions.
Pérez-Jiménez, Marina; Campos, Jesús; López-Serrano, Joaquín; Carmona, Ernesto; Chemical communications (Cambridge, England) 54 (2018) 9186–9189; doi:10.1039/c8cc04945a

data_7122022
_publ_section_title
;
 Reactivity of a trans-[H-Mo[quadruple bond, length as m-dash]Mo-H] unit
 towards alkenes and alkynes: bimetallic migratory insertion,
 H-elimination and other reactions.
;
_journal_issue                   66
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9186
_journal_page_last               9189
_journal_paper_doi               10.1039/c8cc04945a
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C60 H84 Mo2 N4'
_chemical_formula_weight         1053.19
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-06-19 deposited with the CCDC.
2018-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.505(2)
_cell_angle_gamma                90
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_cell_length_b                   19.6377(9)
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_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      29.90
_cell_measurement_theta_min      2.43
_cell_volume                     5514.7(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT A'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
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_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            118441
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.499
_diffrn_reflns_theta_min         2.042
_exptl_absorpt_coefficient_mu    0.495
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6163
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS, Bruker (2006). APEX 2. Version 2.1. Bruker Analytical
 X-ray Solutions, Madison, Wisconsin, USA. 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_description       needle
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.16
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_exptl_crystal_size_min          0.04
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_refine_diff_density_min         -1.013
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     612
_refine_ls_number_reflns         16789
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0381
_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^)+(0.0418P)^2^+4.2994P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0978
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13318
_reflns_number_total             16789
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc04945a3.cif
_cod_data_source_block           jcm0117a
_cod_depositor_comments
'Adding full bibliography for 7122020--7122022.cif.'
_cod_database_code               7122022
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              11700