Phosphine/sulfoxide-carbone, a ligand with a flexible bonding mode for early to late transition metals.
Hameury, Sophie; Bousquet, Laura; Saffon-Merceron, Nathalie; Baceiredo, Antoine; Madec, David; Maerten, Eddy; Dalton transactions (Cambridge, England : 2003) 54 (2025) 4142–4150; doi:10.1039/d4dt03372h

data_7717954
_publ_section_title
;
 Phosphine/sulfoxide-carbone, a ligand with a flexible bonding mode for
 early to late transition metals.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4142
_journal_page_last               4150
_journal_paper_doi               10.1039/d4dt03372h
_journal_volume                  54
_journal_year                    2025
_chemical_absolute_configuration ad
_chemical_formula_sum            'C70 H98 Cl8 N4 O6 P2 S2 Zr2'
_chemical_formula_weight         1683.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           8
_space_group_name_Hall           'C -2y'
_space_group_name_H-M_alt        'C 1 m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-01-14 deposited with the CCDC.	2025-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.578(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.201(3)
_cell_length_b                   43.730(6)
_cell_length_c                   10.6729(15)
_cell_measurement_reflns_used    5137
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      19.48
_cell_measurement_theta_min      3.04
_cell_volume                     8478(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker kappa APEX-II CCD Quazar'
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1295
_diffrn_reflns_av_unetI/netI     0.1140
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            72613
_diffrn_reflns_point_group_measured_fraction_full 0.928
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        24.544
_diffrn_reflns_theta_max         24.544
_diffrn_reflns_theta_min         2.205
_diffrn_source                   'Incoatec microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_description       plate
_exptl_crystal_F_000             3488
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.182
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details
; 
 Flack x determined using 2894 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1087
_refine_ls_number_reflns         13343
_refine_ls_number_restraints     723
_refine_ls_restrained_S_all      1.401
_refine_ls_R_factor_all          0.1306
_refine_ls_R_factor_gt           0.0736
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1259P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1784
_refine_ls_wR_factor_ref         0.2153
_reflns_Friedel_coverage         0.868
_reflns_Friedel_fraction_full    0.864
_reflns_Friedel_fraction_max     0.864
_reflns_number_gt                8538
_reflns_number_total             13343
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03372h2.cif
_cod_data_source_block           9
_cod_depositor_comments
'Adding full bibliography for 7717951--7717956.cif.'
_cod_original_sg_symbol_H-M      'C m'
_cod_database_code               7717954
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.884
_shelx_estimated_absorpt_t_max   0.987
_shelx_res_checksum              9933
_shelx_hkl_checksum              219