Coordination chemistry of alkali metal dimesityl-thio- and dimesityl-selenophosphinites [(L)<sub>2</sub>A-EPMes<sub>2</sub>]<sub>2</sub> (A = Li, Na, K; E = S, Se; L = THF, THP) and [(18C6)K-SPMes<sub>2</sub>].
Dorow, Richard C. C.; Liebing, Phil; Görls, Helmar; Westerhausen, Matthias; Dalton transactions (Cambridge, England : 2003) 53 (2024) 5711–5720; doi:10.1039/d4dt00264d

data_7715316
_publ_section_title
;
 Coordination chemistry of alkali metal dimesityl-thio- and
 dimesityl-selenophosphinites
 [(L)<sub>2</sub>A-EPMes<sub>2</sub>]<sub>2</sub> (A = Li, Na, K; E = S,
 Se; L = THF, THP) and [(18C6)K-SPMes<sub>2</sub>].
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5711
_journal_page_last               5720
_journal_paper_doi               10.1039/d4dt00264d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C52 H76 Na2 O4 P2 S2, 2(C4 H8 O)'
_chemical_formula_sum            'C60 H92 Na2 O6 P2 S2'
_chemical_formula_weight         1081.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-07-05 deposited with the CCDC.	2024-02-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.101(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.5510(17)
_cell_length_b                   10.5196(14)
_cell_length_c                   25.647(4)
_cell_measurement_reflns_used    30199
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      28.281
_cell_measurement_theta_min      1.618
_cell_volume                     3058.1(8)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            30199
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         1.618
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.567
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         7528
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0507P)^2^+4.5858P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1487
_refine_ls_wR_factor_ref         0.1649
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5694
_reflns_number_total             7528
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00264d2.cif
_cod_data_source_block           BN170_5
_cod_depositor_comments
'Adding full bibliography for 7715309--7715318.cif.'
_cod_original_cell_volume        3058.2(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7715316
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.946
_shelx_estimated_absorpt_t_max   0.980
_shelx_res_checksum              12652