Preparation and reactivity of molybdenum complexes bearing pyrrole-based PNP-type pincer ligand.
Tanabe, Yoshiaki; Sekiguchi, Yoshiya; Tanaka, Hiromasa; Konomi, Asuka; Yoshizawa, Kazunari; Kuriyama, Shogo; Nishibayashi, Yoshiaki; Chemical communications (Cambridge, England) 56 (2020) 6933–6936; doi:10.1039/d0cc02852e

data_7126611
_publ_section_title
;
 Preparation and reactivity of molybdenum complexes bearing pyrrole-based
 PNP-type pincer ligand.
;
_journal_issue                   51
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6933
_journal_page_last               6936
_journal_paper_doi               10.1039/d0cc02852e
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C52 H100 I2 Li2 Mo2 N4 O2 P4'
_chemical_formula_sum            'C52 H100 I2 Li2 Mo2 N4 O2 P4'
_chemical_formula_weight         1396.85
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-05-01 deposited with the CCDC.	2020-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 101.531(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   15.3229(6)
_cell_length_b                   20.6680(9)
_cell_length_c                   20.2145(9)
_cell_measurement_reflns_used    34618
_cell_measurement_temperature    183
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.82
_cell_volume                     6272.6(5)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, 2018)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS Version 2013/1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      183
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1459
_diffrn_reflns_av_unetI/netI     0.1264
_diffrn_reflns_Laue_measured_fraction_full 0.995
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_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
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_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            59643
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         1.971
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.524
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_description       block
_exptl_crystal_F_000             2848.00
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         2.63
_refine_diff_density_min         -0.83
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     626
_refine_ls_number_reflns         14290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1448
_refine_ls_R_factor_gt           0.0746
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+48.7000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1216
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8394
_reflns_number_total             14290
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d0cc02852e2.cif
_cod_data_source_block           C52H100I2Li2Mo2N4O2P4
_cod_depositor_comments
'Adding full bibliography for 7126610--7126613.cif.'
_cod_database_code               7126611
_shelx_res_checksum              64467
_shelx_hkl_checksum              98042