Tuneable Tetrel Bonds between Tin and Heavy Pnictogens
Liyanage, Sachin; Ovens, Jeffrey S.; Scheiner, Steve; Bryce, David L.; Chemical Communications  (2023) –; doi:10.1039/D3CC02644B

data_7131756
_publ_section_title
;
 Tuneable Tetrel Bonds between Tin and Heavy Pnictogens
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC02644B
_journal_year                    2023
_chemical_formula_moiety         'C18 H15 Cl Sn, C18 H15 P'
_chemical_formula_sum            'C36 H30 Cl P Sn'
_chemical_formula_weight         647.71
_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     direct
_audit_update_record
;
2023-05-30 deposited with the CCDC.	2023-06-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.554(7)
_cell_angle_beta                 99.184(6)
_cell_angle_gamma                97.708(7)
_cell_formula_units_Z            2
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_cell_length_b                   11.464(3)
_cell_length_c                   12.442(3)
_cell_measurement_reflns_used    886
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      22.77
_cell_measurement_theta_min      2.43
_cell_volume                     1527.0(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution
; 
 SHELXT 2014/5 (Sheldrick, 2014)
;
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w and \phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_av_unetI/netI     0.1211
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7825
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        20.801
_diffrn_reflns_theta_max         20.801
_diffrn_reflns_theta_min         1.659
_exptl_absorpt_coefficient_mu    0.999
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.6040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.039
_refine_diff_density_max         1.106
_refine_diff_density_min         -1.054
_refine_diff_density_rms         0.127
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       0.0024(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         3087
_refine_ls_number_restraints     278
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1447
_refine_ls_R_factor_gt           0.0866
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+16.6409P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1362
_refine_ls_wR_factor_ref         0.1610
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1932
_reflns_number_total             3087
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc02644b2.cif
_cod_data_source_block           K1229
_cod_original_cell_volume        1527.1(6)
_cod_database_code               7131756
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              16028
_shelx_hkl_checksum              84115