Bis[diphenylphosphino]methane and its bridge-substituted analogues as chemically non-innocent ligands for H<sub>2</sub> activation.
Kireev, Nikolay V.; Filippov, Oleg A.; Gulyaeva, Ekaterina S.; Shubina, Elena S.; Vendier, Laure; Canac, Yves; Sortais, Jean-Baptiste; Lugan, Noël; Valyaev, Dmitry A.; Chemical communications (Cambridge, England) 56 (2020) 2139–2142; doi:10.1039/c9cc07713h

data_7125796
_publ_section_title
;
 Bis[diphenylphosphino]methane and its bridge-substituted analogues as
 chemically non-innocent ligands for H<sub>2</sub> activation.
;
_journal_issue                   14
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2139
_journal_page_last               2142
_journal_paper_doi               10.1039/c9cc07713h
_journal_volume                  56
_journal_year                    2020
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C34 H25 Mn O3 P2'
_chemical_formula_sum            'C34 H25 Mn O3 P2'
_chemical_formula_weight         598.42
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_date             2019-08-02T14:56:55-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2019-09-20 deposited with the CCDC.	2020-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.927(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.9568(9)
_cell_length_b                   9.8598(6)
_cell_length_c                   20.8696(12)
_cell_measurement_reflns_used    9999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.29
_cell_measurement_theta_min      2.20
_cell_measurement_wavelength     0.71073
_cell_volume                     3694.5(4)
_computing_data_collection       'Apex2 v.2 (Bruker, 2012)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SIR2014 (Burla et al., 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Incoatec I\mS Microsource '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31499
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         2.842
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.47
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'SADABS, Sheldrick, Bruker, 2000'
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.076
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1232
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.97
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6537
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.97
_refine_ls_R_factor_all          0.062
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0947P)^2^+2.3507P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1373
_refine_ls_wR_factor_ref         0.147
_reflns_Friedel_coverage         0
_reflns_number_gt                5211
_reflns_number_total             6537
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc07713h4.cif
_cod_data_source_block           complex_2Ph
_cod_depositor_comments
'Adding full bibliography for 7125796--7125797.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7125796
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              56152
_shelx_fab_checksum              87336