;   () –; doi:10.1039/D3DT00850A

data_1569097
_journal_paper_doi               10.1039/D3DT00850A
_chemical_formula_moiety         'C36 H70 N7 P S2 Si'
_chemical_formula_sum            'C36 H70 N7 P S2 Si'
_chemical_formula_weight         724.17
_chemical_name_systematic        MR-422P4
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-05-02
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-05-04 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;
_cell_angle_alpha                77.944(4)
_cell_angle_beta                 87.125(4)
_cell_angle_gamma                66.062(4)
_cell_formula_units_Z            2
_cell_length_a                   11.2626(6)
_cell_length_b                   12.9308(6)
_cell_length_c                   16.1840(7)
_cell_measurement_reflns_used    8047
_cell_measurement_temperature    150
_cell_measurement_theta_max      31.71
_cell_measurement_theta_min      2.80
_cell_volume                     2105.12(19)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS-2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0730
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15616
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.804
_exptl_absorpt_coefficient_mu    0.226
_exptl_absorpt_correction_T_max  0.9867
_exptl_absorpt_correction_T_min  0.8892
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'XRed 1.15'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_description       plate
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.873
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         8143
_refine_ls_number_restraints     423
_refine_ls_restrained_S_all      0.922
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0451
_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^)+(0.0639P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1106
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5199
_reflns_number_total             8143
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00850a2.cif
_cod_data_source_block           3b
_cod_database_code               1569097
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.991
_shelx_estimated_absorpt_t_min   0.895
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C31 \\sim C31A \\sim C32 \\sim C32A: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01 within 2A
C34 \\sim C35 \\sim C35 \\sim C36: within 2A with sigma of 0.002 and sigma for
terminal atoms of 0.01 within 2A
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(H29C)=Sof(H29D)=Sof(C30A)=Sof(H30C)=Sof(H30D)=Sof(C31A)=Sof(H31C)=
 Sof(H31D)=Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=1-FVAR(1)
 Sof(H29A)=Sof(H29B)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(C31)=Sof(H31A)=Sof(H31B)=
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15)
5.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,
 H10B), C18(H18A,H18B), C20(H20A,H20B), C22(H22A,H22B), C24(H24A,H24B),
 C29(H29A,H29B), C29(H29C,H29D), C30(H30A,H30B), C30A(H30C,H30D), C31(H31A,
 H31B), C31A(H31C,H31D), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B)
5.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C21(H21A,
 H21B,H21C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C32(H32A,H32B,H32C),
 C32A(H32D,H32E,H32F), C36(H36A,H36B,H36C)
;
_shelx_res_checksum              4310
_olex2_submission_special_instructions 'No special instructions were received'