(Phosphino)(stannyl)carbene.
Wei, Rui; Wang, Xin-Feng; Hu, Chaopeng; Liu, Liu Leo; Chemical communications (Cambridge, England) 60 (2024) 9793–9796; doi:10.1039/d4cc03275f

data_7133501
_publ_section_title
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 (Phosphino)(stannyl)carbene.
;
_journal_issue                   72
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              9793
_journal_page_last               9796
_journal_paper_doi               10.1039/d4cc03275f
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C45 H53 N4 P Sn'
_chemical_formula_sum            'C45 H53 N4 P Sn'
_chemical_formula_weight         799.57
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2022-06-28
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-07-12 deposited with the CCDC.	2024-08-13 downloaded from the CCDC.
;
_cell_angle_alpha                89.295(3)
_cell_angle_beta                 76.839(3)
_cell_angle_gamma                77.221(3)
_cell_formula_units_Z            2
_cell_length_a                   9.9707(5)
_cell_length_b                   10.4091(5)
_cell_length_c                   20.4298(11)
_cell_measurement_reflns_used    9784
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      68.25
_cell_measurement_theta_min      2.22
_cell_volume                     2011.88(18)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28065
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.439
_diffrn_reflns_theta_min         2.223
_diffrn_source_current           1.11
_diffrn_source_power             0.0555
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.691
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1164 before and 0.0774 after correction.
The Ratio of minimum to maximum transmission is 0.7379.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.232
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         7217
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+2.9061P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0707
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6777
_reflns_number_total             7217
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc03275f2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7133500--7133504.cif.'
_cod_database_code               7133501
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00B(H00c), C00L(H00L), C00M(H00M), C00S(H00S)
2.b Secondary CH2 refined with riding coordinates:
 C008(H00a,H00b), C00C(H00d,H00e)
2.c Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R),
 C00T(H00T), C00U(H00U), C00W(H00W), C00Y(H00Y), C00Z(H00Z), C010(H010),
 C011(H011), C013(H013), C015(H015), C01A(H01s), C01B(H01t), C01C(H01u),
 C01D(H01v), C01E(H01w), C01F(H01x)
2.d Idealised Me refined as rotating group:
 C00V(H00f,H00g,H00h), C00X(H00j,H00k,H00v), C012(H01a,H01b,H01c), C014(H01d,
 H01e,H01f), C016(H01g,H01h,H01i), C017(H01j,H01k,H01l), C018(H01m,H01n,H01o),
 C019(H01p,H01q,H01r)
;
_shelx_res_checksum              11717
_shelx_hkl_checksum              18580
_olex2_submission_special_instructions 'No special instructions were received'