A tin analogue of propadiene with cumulated C[double bond, length as m-dash]Sn double bonds.
Sugamata, Koh; Asakawa, Teppei; Minoura, Mao; Chemical science 15 (2024) 7072–7078; doi:10.1039/d4sc00093e

data_1571338
_publ_section_title
;
 A tin analogue of propadiene with cumulated C[double bond, length as
 m-dash]Sn double bonds.
;
_journal_issue                   19
_journal_name_full               'Chemical science'
_journal_page_first              7072
_journal_page_last               7078
_journal_paper_doi               10.1039/d4sc00093e
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C54 H56 O2 Si4 Sn'
_chemical_formula_weight         968.03
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_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-08-15 deposited with the CCDC.	2024-03-25 downloaded from the CCDC.
;
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_cell_length_b                   12.9893(4)
_cell_length_c                   17.5630(5)
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_computing_cell_refinement       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
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'Olex2 1.3-ac4 (Dolomanov et al., 2009)''Yadokari-XG (Wakita, Nemoto et al., 2009)'
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'Olex2 1.3-ac4 (Dolomanov et al., 2009)''Yadokari-XG (Wakita, Nemoto et al., 2009)'
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_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Photon II'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
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_diffrn_reflns_number            109635
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         1.659
_diffrn_source                   'fine-focus sealed X-ray tube'
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_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78697
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_description       plate
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         10754
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0264
_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^)+(0.0223P)^2^+2.2226P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0597
_refine_ls_wR_factor_ref         0.0614
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9878
_reflns_number_total             10754
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           221216_Sn_H2O_autored
_cod_depositor_comments
'Adding full bibliography for 1571336--1571341.cif.'
_cod_original_cell_volume        2345.99(13)
_cod_database_code               1571338
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.934
_shelx_estimated_absorpt_t_max   0.986
_shelx_res_checksum              8335