Reactivity of molybdenum-nitride complex bearing pyridine-based PNP-type pincer ligand toward carbon-centered electrophiles.
Itabashi, Takayuki; Arashiba, Kazuya; Kuriyama, Shogo; Nishibayashi, Yoshiaki; Dalton transactions (Cambridge, England : 2003) 51 (2022) 1946–1954; doi:10.1039/d1dt03952k

data_7709156
_publ_section_title
;
 Reactivity of molybdenum-nitride complex bearing pyridine-based PNP-type
 pincer ligand toward carbon-centered electrophiles.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1946
_journal_page_last               1954
_journal_paper_doi               10.1039/d1dt03952k
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         'C51 H63 I Mo N2 O2 P2'
_chemical_formula_sum            'C51 H63 I Mo N2 O2 P2'
_chemical_formula_weight         1020.86
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-11-19 deposited with the CCDC.	2021-12-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 102.857(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   12.6123(5)
_cell_length_b                   17.4852(5)
_cell_length_c                   23.5748(8)
_cell_measurement_reflns_used    22912
_cell_measurement_temperature    93
_cell_measurement_theta_max      30.15
_cell_measurement_theta_min      2.35
_cell_volume                     5068.6(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS Version 2013/1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.833
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0951
_diffrn_reflns_av_unetI/netI     0.0714
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.833
_diffrn_reflns_limit_h_max       16
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_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            50196
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.833
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.533
_diffrn_reflns_theta_min         2.121
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.969
_exptl_absorpt_correction_T_max  0.618
_exptl_absorpt_correction_T_min  0.144
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.75a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2096.00
_exptl_crystal_size_max          0.824
_exptl_crystal_size_mid          0.685
_exptl_crystal_size_min          0.497
_refine_diff_density_max         1.72
_refine_diff_density_min         -1.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     544
_refine_ls_number_reflns         14095
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0607
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0981P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1645
_refine_ls_wR_factor_ref         0.1780
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9892
_reflns_number_total             14095
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d1dt03952k2.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 7709149--7709156.cif.'
_cod_database_code               7709156
_shelx_res_checksum              54893
_shelx_hkl_checksum              60690
_shelx_fab_checksum              19217