Conformational analysis of two new organotin(IV) structures completed with a CSD survey
Sabbaghi, Fahimeh; As'habi, Azam; Saneei, Anahid; Pourayoubi, Mehrdad; Abdul Salam, Abdul Ajees; Nečas, Marek; Dušek, Michal; Kučeráková, Monika; Acharya, Sudarshan; Acta Crystallographica Section C 77 (2021) 68–80; doi:10.1107/S2053229620016502

data_2022309
_publ_section_title
;
 Conformational analysis of two new organotin(IV) structures completed
 with a CSD survey
;
_journal_coeditor_code           CU3168
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              68
_journal_page_last               80
_journal_paper_doi               10.1107/S2053229620016502
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '(C6 H16 N)2 [Sn (C H3)2 Cl4]'
_chemical_formula_moiety         '2(C6 H16 N +), C2 H6 Cl4 Sn 2-'
_chemical_formula_sum            'C14 H38 Cl4 N2 Sn'
_chemical_formula_weight         494.95
_chemical_name_systematic
;
Bis(dipropylammonium) tetrachloridodimethylstannate(IV)
;
_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   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 107.328(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9199(3)
_cell_length_b                   13.1459(3)
_cell_length_c                   17.8167(5)
_cell_measurement_reflns_used    7502
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.6590
_cell_measurement_theta_min      1.9420
_cell_volume                     2441.54(12)
_computing_cell_refinement
;
<i>CrystalClear-SM Expert</i> (Rigaku, 2011)
;
_computing_data_collection
;
<i>CrystalClear-SM Expert</i> (Rigaku, 2011)
;
_computing_data_reduction
;
<i>CrystalClear-SM Expert</i> (Rigaku, 2011)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'AFC11 (Right): Eulerian 3 circle CCD'
_diffrn_measurement_method       'Profile data from \w-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15263
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         3.008
_diffrn_source                   'Rotating Anode MicroMax-007HF DW 1.2 kW'
_exptl_absorpt_coefficient_mu    1.482
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrystalClear-SM Expert</i>; Rigaku, 2011)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.416
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         4469
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0306
_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^)+(0.0278P)^2^+1.1521P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0706
_reflns_number_gt                3764
_reflns_number_total             4469
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cu3168sup1.cif
_cod_data_source_block           II
_cod_depositor_comments
'Adding full bibliography for 2022309--2022310.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2022309
_cod_database_fobs_code          2022309
_shelx_estimated_absorpt_t_min   0.708
_shelx_estimated_absorpt_t_max   0.866
_shelx_hkl_checksum              66099
_shelx_res_checksum              68513