Phosphasilene mediated CO activation and deoxygenative homo coupling of CO molecules in reactions with metal carbonyls.
Hendi, Zohreh; Pradhan, Renuka; Rachuy, Katharina; Mahmoudi, Soheil; Pandey, Madhusudan K.; Kushvaha, Saroj Kumar; Herbst-Irmer, Regine; Lourderaj, Upakarasamy; Stalke, Dietmar; Roesky, Herbert W.; Chemical science 15 (2024) 18888–18895; doi:10.1039/d4sc05491a

data_1572868
_publ_section_title
;
 Phosphasilene mediated CO activation and deoxygenative homo coupling of
 CO molecules in reactions with metal carbonyls.
;
_journal_issue                   45
_journal_name_full               'Chemical science'
_journal_page_first              18888
_journal_page_last               18895
_journal_paper_doi               10.1039/d4sc05491a
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C60 H90 Mo N2 O5 P2 Si2, 5(C6 H6)'
_chemical_formula_sum            'C90 H120 Mo N2 O5 P2 Si2'
_chemical_formula_weight         1523.93
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2024-07-11 deposited with the CCDC.	2024-10-09 downloaded from the CCDC.
;
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_cell_angle_gamma                90
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_cell_measurement_theta_min      2.185
_cell_volume                     8682.8(19)
_computing_cell_refinement       'Bruker SAINT V8.40B'
_computing_data_collection       'Bruker APEX2 v2012.2'
_computing_data_reduction        'Bruker SAINT V8.40B'
_computing_molecular_graphics    'ShelXle Rev: 1387'
_computing_publication_material  'ShelXle Rev: 1387'
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0836
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_min       -18
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_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            198112
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.414
_diffrn_reflns_theta_min         1.693
_diffrn_source                   'Incoatec Microsource'
_exptl_absorpt_coefficient_mu    0.265
_exptl_absorpt_correction_T_max  0.9788
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_exptl_absorpt_process_details   SADABS-2016/2
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_exptl_crystal_description       plate
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_exptl_crystal_size_min          0.035
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_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.47(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         17772
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_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0468P)^2^+1.4343P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0994
_reflns_Friedel_coverage         0.836
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                13803
_reflns_number_total             17772
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc05491a2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 1572866--1572869.cif.'
_cod_database_code               1572868
_shelx_shelxl_version_number     2019/1
_shelx_res_checksum              69991
_shelx_hkl_checksum              24060