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_1571337
_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            'C69 H67 Br2 Si4 Sn2'
_chemical_formula_weight         1405.78
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_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
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2023-11-02 deposited with the CCDC.	2024-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   18.0604(6)
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_cell_measurement_temperature    100(2)
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_cell_volume                     6133.8(4)
_computing_cell_refinement       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
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_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Photon II'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0970
_diffrn_reflns_av_unetI/netI     0.0659
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
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_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
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_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
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_exptl_absorpt_correction_T_min  0.54551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            light-brown
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_description       plate
_exptl_crystal_F_000             2828
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.129
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         12523
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0700
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_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^)+(0.0182P)^2^+24.4616P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1049
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10007
_reflns_number_total             12523
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc00093e3.cif
_cod_data_source_block           230707_CSnCSnBr2_autored_a
_cod_depositor_comments
'Adding full bibliography for 1571336--1571341.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1571337
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.896
_shelx_estimated_absorpt_t_max   0.957
_shelx_res_checksum              52075