(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_7133504
_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         'C54 H62 N3 P Sn'
_chemical_formula_sum            'C54 H62 N3 P Sn'
_chemical_formula_weight         902.72
_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                 90.5410(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.5741(4)
_cell_length_b                   18.2905(4)
_cell_length_c                   12.3909(3)
_cell_measurement_reflns_used    9864
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      68.571
_cell_measurement_theta_min      4.31
_cell_volume                     4662.62(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  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_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  0.0526
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            73801
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.737
_diffrn_reflns_theta_min         2.147
_diffrn_source_current           1.11
_diffrn_source_power             0.0555
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.967
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6527
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1489 before and 0.0551 after correction.
The Ratio of minimum to maximum transmission is 0.8667.
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    1.286
_exptl_crystal_description       block
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.74
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         8553
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0226
_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^)+(0.0183P)^2^+2.9334P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0493
_refine_ls_wR_factor_ref         0.0509
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7667
_reflns_number_total             8553
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc03275f2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7133500--7133504.cif.'
_cod_database_code               7133504
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.486
_shelx_estimated_absorpt_t_min   0.120
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
 C00L(H00L), C00S(H00S), C011(H011), C017(H017)
1.b Secondary CH2 refined with riding coordinates:
 C00I(H00A,H00B), C00K(H00C,H00D)
1.c Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00M(H00M), C00O(H00O), C00P(H00P), C00R(H00R), C00T(H00T),
 C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C010(H010), C012(H012), C014(H014), C015(H015), C016(H016), C018(H018),
 C01A(H01G), C01C(H01K), C01D(H01L), C01F(H01P), C01H(H01T), C01I(H01U)
1.d Idealised Me refined as rotating group:
 C013(H01A,H01B,H01C), C019(H01D,H01E,H01F), C01B(H01H,H01I,H01J), C01E(H01M,
 H01N,H01O), C01G(H01Q,H01R,H01S), C01J(H01V,H01W,H01X), C01K(H01Y,H,HA),
 C01L(H01Z,HB,HC), C01M(H01,HD,HE), C01N(H1,HF,HG)
;
_shelx_res_checksum              94187
_shelx_hkl_checksum              79351
_olex2_submission_special_instructions 'No special instructions were received'