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_7122021
_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            'C122 H144 Mo2 N4 O2'
_chemical_formula_weight         1890.28
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                99.0150(10)
_cell_angle_beta                 93.2990(10)
_cell_angle_gamma                101.7060(10)
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_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.87
_cell_measurement_theta_min      2.32
_cell_volume                     2593.99(12)
_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 0.996
_diffrn_measured_fraction_theta_max 0.992
_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  0.0405
_diffrn_reflns_av_unetI/netI     0.0383
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_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
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_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            61801
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.330
_diffrn_reflns_theta_min         2.371
_exptl_absorpt_coefficient_mu    0.294
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_correction_T_min  0.762
_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            red
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_description       prism
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         12855
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0357
_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^)+(0.0314P)^2^+1.7875P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0770
_refine_ls_wR_factor_ref         0.0831
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10820
_reflns_number_total             12855
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc04945a3.cif
_cod_data_source_block           jcm2416a_0m
_cod_depositor_comments
'Adding full bibliography for 7122020--7122022.cif.'
_cod_database_code               7122021
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              4335