(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_7133500
_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 N2 P Sn'
_chemical_formula_sum            'C45 H53 N2 P Sn'
_chemical_formula_weight         771.55
_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                 91.604(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1795(4)
_cell_length_b                   10.3793(2)
_cell_length_c                   38.5800(9)
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      68.19
_cell_measurement_theta_min      4.41
_cell_volume                     4074.6(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  '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 0.977
_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  0.0688
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            35056
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.322
_diffrn_reflns_theta_min         2.291
_diffrn_source_current           1.11
_diffrn_source_power             0.0555
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.586
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1250 before and 0.0713 after correction.
The Ratio of minimum to maximum transmission is 0.7810.
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             1608
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.442
_refine_diff_density_min         -1.002
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         7314
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0799
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+26.0003P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1486
_refine_ls_wR_factor_ref         0.1556
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5938
_reflns_number_total             7314
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc03275f2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7133500--7133504.cif.'
_cod_database_code               7133500
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
C01D \\sim C01C \\sim C00X \\sim C018 \\sim C012 \\sim C019 \\sim C016 \\sim
C015 \\sim C00R \\sim C01A \\sim C017 \\sim C01B: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.01 within 2A
2.a Ternary CH refined with riding coordinates:
 C00F(H00F), C00J(H00J), C00X(H00), C017(H017)
2.b Secondary CH2 refined with riding coordinates:
 C00H(H00G,H00H), C00N(H00N,H00O)
2.c Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00B(H00B), C00C(H00C), C00D(H00D), C00E(H00E), C00I(H00I),
 C00K(H00K), C00L(H00L), C00M(H00M), C00O(H00P), C00P(H00Q), C00Q(H00R),
 C00T(H00V), C00W(H00Z), C00Y(H1), C00Z(H2), C010(H010), C014(H014), C016(H016),
  C018(H018), C019(H019)
2.d Idealised Me refined as rotating group:
 C00S(H00S,H00T,H00U), C00U(H00W,H00X,H00Y), C011(H01A,H01B,H01C), C013(H01D,
 H01E,H01F), C01A(H01G,H01H,H01I), C01B(H01J,H01K,H01L), C01C(H01M,H01N,H01O),
 C01D(H01P,H01Q,H01R)
;
_shelx_res_checksum              98903
_shelx_hkl_checksum              55049
_olex2_submission_special_instructions 'No special instructions were received'