Influence of triphosphine ligand coordination geometry in Mn(I) hydride complexes [(P<sup>∩</sup>P<sup>∩</sup>P)(CO)<sub>2</sub>MnH] on their kinetic hydricity.
Kovalenko, Sergey A.; Gulyaeva, Ekaterina S.; Osipova, Elena S.; Filippov, Oleg A.; Danshina, Anastasia A.; Vendier, Laure; Kireev, Nikolay V.; Godovikov, Ivan A.; Canac, Yves; Valyaev, Dmitry A.; Belkova, Natalia V.; Shubina, Elena S.; Dalton transactions (Cambridge, England : 2003) 54 (2024) 122–132; doi:10.1039/d4dt02496f

data_7717424
_publ_section_title
;
 Influence of triphosphine ligand coordination geometry in Mn(I) hydride
 complexes
 [(P<sup>&#x2229;</sup>P<sup>&#x2229;</sup>P)(CO)<sub>2</sub>MnH] on their
 kinetic hydricity.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              122
_journal_page_last               132
_journal_paper_doi               10.1039/d4dt02496f
_journal_volume                  54
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_sum            'C43 H39 Br Mn O2 P3'
_chemical_formula_weight         815.5
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-08-30T10:33:08-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2024-09-01 deposited with the CCDC.	2024-10-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.2707(3)
_cell_length_b                   11.9106(2)
_cell_length_c                   16.9843(4)
_cell_measurement_reflns_used    8470
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      71.0180
_cell_measurement_theta_min      3.5380
_cell_volume                     3696.04(12)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34397
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.96
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.431
_diffrn_reflns_theta_min         4.431
_diffrn_source                   'Fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.686
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1672
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2/hexane'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details
;
 Flack x determined using 2480 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.005(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         6920
_refine_ls_number_restraints     182
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.043
_refine_ls_R_factor_gt           0.035
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0322P)^2^+1.1010P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0816
_reflns_Friedel_coverage         0.858
_reflns_Friedel_fraction_full    0.935
_reflns_Friedel_fraction_max     0.919
_reflns_number_gt                6173
_reflns_number_total             6920
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02496f3.cif
_cod_data_source_block           complex_2Br
_cod_depositor_comments
'Adding full bibliography for 7717420--7717424.cif.'
_cod_database_code               7717424
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              90032
_shelx_hkl_checksum              36353