Oxidative addition of cyanogen bromide to <i>C</i>,<i>N</i>-chelated and Lappert's stannylenes.
Švec, Petr; Samsonov, Maksim A.; RůŽičková, Zdeňka; Brus, Jiří; RůŽička, Aleš; Dalton transactions (Cambridge, England : 2003) 50 (2021) 5519–5529; doi:10.1039/d1dt00704a

data_7706887
_publ_section_title
;
 Oxidative addition of cyanogen bromide to <i>C</i>,<i>N</i>-chelated and
 Lappert's stannylenes.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5519
_journal_page_last               5529
_journal_paper_doi               10.1039/d1dt00704a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C21.2 H28 Br0.8 N3.2 O0.5 Sn'
_chemical_formula_weight         518.28
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-07-07 deposited with the CCDC.	2021-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                94.2816(12)
_cell_angle_beta                 90.6193(10)
_cell_angle_gamma                115.8048(9)
_cell_formula_units_Z            2
_cell_length_a                   8.4177(2)
_cell_length_b                   9.2090(3)
_cell_length_c                   15.3664(5)
_cell_measurement_reflns_used    9877
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.99
_cell_measurement_theta_min      2.47
_cell_volume                     1068.16(6)
_computing_cell_refinement       'APEX3 v2018.1-0 (Bruker AXS)'
_computing_data_collection
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       '\f and \w scans to fill the Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23476
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         1.330
_exptl_absorpt_coefficient_mu    2.706
_exptl_absorpt_correction_T_max  0.6853
_exptl_absorpt_correction_T_min  0.5307
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_description       prism
_exptl_crystal_F_000             519
_exptl_crystal_size_max          0.374
_exptl_crystal_size_mid          0.257
_exptl_crystal_size_min          0.117
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         5111
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0201
_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^)+(0.0081P)^2^+0.7476P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0397
_refine_ls_wR_factor_ref         0.0403
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4750
_reflns_number_total             5111
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00704a2.cif
_cod_data_source_block           ps150112Sn1
_cod_depositor_comments
'Adding full bibliography for 7706886--7706890.cif.'
_cod_original_formula_sum        'C21.20 H28 Br0.80 N3.20 O0.50 Sn'
_cod_database_code               7706887
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.543
_shelx_estimated_absorpt_t_max   0.743
_exptl_absorpt_special_details
;
The ratio of minimum to maximum
apparent transmission was 0.774
;
_shelx_res_checksum              65641