Preparation and DFT Studies of κ2C,N-Hypercoordinated Oxazoline Organotins: Monomer Constructs for Stable Polystannanes
Bender, Desiree N.; Lough, Alan J.; Wylie, R. Stephen; Gossage, Robert A.; Foucher, Daniel A.; Inorganics 8 (2020) 35–; doi:10.3390/inorganics8050035

data_1558189
_publ_section_title
;
 Preparation and DFT Studies of \k2C,N-Hypercoordinated Oxazoline
 Organotins: Monomer Constructs for Stable Polystannanes
;
_journal_issue                   5
_journal_name_full               Inorganics
_journal_page_first              35
_journal_paper_doi               10.3390/inorganics8050035
_journal_volume                  8
_journal_year                    2020
_chemical_formula_moiety         'C17 H17 Br2 N O Sn'
_chemical_formula_sum            'C17 H17 Br2 N O Sn'
_chemical_formula_weight         529.82
_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_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 96.677(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5295(7)
_cell_length_b                   10.0336(5)
_cell_length_c                   17.1396(11)
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.36
_cell_volume                     1798.50(19)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            38637
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.535
_diffrn_reflns_theta_min         2.164
_diffrn_source
'sealed tube with Bruker Triumph monochromator'
_exptl_absorpt_coefficient_mu    5.865
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.957
_exptl_crystal_description       Block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         4135
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0219
_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^)+(0.0134P)^2^+1.8525P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0383
_refine_ls_wR_factor_ref         0.0422
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3439
_reflns_number_total             4135
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d17164_a_10.cif
_cod_data_source_block           d17164_a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1558189
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.540
_shelx_estimated_absorpt_t_max   0.758
_shelx_res_checksum              30398
_shelx_hkl_checksum              7040