(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_7133502
_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         'C49 H62 N3 P Si Sn'
_chemical_formula_sum            'C49 H62 N3 P Si Sn'
_chemical_formula_weight         870.76
_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     dual
_audit_creation_date             2022-06-07
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-06-10 deposited with the CCDC.	2024-08-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.7730(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.0214(5)
_cell_length_b                   12.3053(4)
_cell_length_c                   20.7838(6)
_cell_measurement_reflns_used    9844
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      68.171
_cell_measurement_theta_min      5.062
_cell_volume                     4599.0(2)
_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  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_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  0.0306
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            55163
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.281
_diffrn_reflns_theta_min         2.457
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.255
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6363
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0586 before and 0.0449 after correction.
The Ratio of minimum to maximum transmission is 0.8449.
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    1.258
_exptl_crystal_description       block
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         8416
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0220
_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^)+(0.0203P)^2^+3.4112P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0510
_refine_ls_wR_factor_ref         0.0518
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8010
_reflns_number_total             8416
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc03275f2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7133500--7133504.cif.'
_cod_database_code               7133502
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.420
_shelx_estimated_absorpt_t_min   0.216
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
 C00H(H00H), C00J(H00J), C00O(H00O), C00T(H00T)
1.b Secondary CH2 refined with riding coordinates:
 C00A(H00A,H00B), C00F(H00C,H00E)
1.c Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00M(H00M), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S),
 C00U(H00U), C00W(H00W), C00X(H00X), C00Y(H00Y), C010(H010), C011(H011),
 C015(H015), C016(H016), C018(H018), C019(H019), C01A(H01M), C01C(H01Q),
 C01D(H01R), C01F(H01V), C01I(H01)
1.d Idealised Me refined as rotating group:
 C00V(H00F,H00G,H00I), C00Z(H00K,H00L,H00N), C012(H01A,H01B,H01C), C013(H01D,
 H01E,H01F), C014(H01G,H01H,H01I), C017(H01J,H01K,H01L), C01B(H01N,H01O,H01P),
 C01E(H01S,H01T,H01U), C01G(H01W,H01X,H01Y), C01H(H01Z,H,HA), C01J(H1,HB,HC)
;
_shelx_res_checksum              93626
_shelx_hkl_checksum              3420
_olex2_submission_special_instructions 'No special instructions were received'