The diverse reactivity of NOBF<sub>4</sub> towards silylene, disilene, germylene and stannylene.
Parvin, Nasrina; Sen, Nilanjana; Muhasina, Puthan Veetil; Tothadi, Srinu; Parameswaran, Pattiyil; Khan, Shabana; Chemical communications (Cambridge, England) 57 (2021) 5008–5011; doi:10.1039/d1cc01034d

data_7128246
_publ_section_title
;
 The diverse reactivity of NOBF<sub>4</sub> towards silylene, disilene,
 germylene and stannylene.
;
_journal_issue                   41
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5008
_journal_page_last               5011
_journal_paper_doi               10.1039/d1cc01034d
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety
'C78 H100 B4 F6 N8 O6 P2 Sn2, 2(C7 H8), C7 H7'
_chemical_formula_sum            'C99 H123 B4 F6 N8 O6 P2 Sn2'
_chemical_formula_weight         1977.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-04-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-04-11 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.890(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.1560(8)
_cell_length_b                   17.9049(9)
_cell_length_c                   17.4050(8)
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.54
_cell_volume                     4925.4(4)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0894
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            87249
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.423
_diffrn_reflns_theta_min         2.132
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1031 before and 0.0767 after correction. The Ratio of minimum to maximum transmission is 0.8885. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_description       block
_exptl_crystal_F_000             2050
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.991
_refine_diff_density_min         -1.102
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     610
_refine_ls_number_reflns         10098
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0659
_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^)+(0.0789P)^2^+29.8481P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1615
_refine_ls_wR_factor_ref         0.2126
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7158
_reflns_number_total             10098
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc01034d2.cif
_cod_data_source_block           10
_cod_depositor_comments
'Adding full bibliography for 7128241--7128247.cif.'
_cod_database_code               7128246
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.959
_shelx_estimated_absorpt_t_min   0.931
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C39B)=Sof(H39D)=Sof(H39E)=Sof(H39F)=Sof(C38B)=Sof(H38D)=Sof(H38E)=
 Sof(H38F)=1-FVAR(1)
 Sof(C38A)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C39A)=Sof(H39A)=Sof(H39B)=
 Sof(H39C)=FVAR(1)
 Fixed Sof: C50(0.5) H50A(0.5) H50B(0.5) H50C(0.5)
3.a Ternary CH refined with riding coordinates:
 C7(H7), C11(H11)
3.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C18(H18), C44(H44), C43(H43), C42(H42), C45(H45), C46(H46),
 C31(H31), C30(H30), C29(H29), C28(H28), C27(H27), C5(H5), C4(H4), C3(H3),
 C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C15(H15), C16(H16), C17(H17),
  C48(H48), C47(H47)
3.c Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C38A(H38A,H38B,H38C), C39A(H39A,H39B,H39C), C37(H37A,
 H37B,H37C), C34(H34A,H34B,H34C), C32(H32A,H32B,H32C), C35(H35A,H35B,H35C),
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C12(H12A,H12B,H12C), C10(H10A,H10B,H10C),
 C50(H50A,H50B,H50C), C39B(H39D,H39E,H39F), C38B(H38D,H38E,H38F)
;
_shelx_res_checksum              85249
_olex2_submission_special_instructions 'No special instructions were received'