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_2022310
_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          '[Sn (C H3)2 (C21 H21 Cl3 N3 O1 P1)2 Cl2]'
_chemical_formula_moiety         'C44 H48 Cl8 N6 O2 P2 Sn'
_chemical_formula_sum            'C44 H48 Cl8 N6 O2 P2 Sn'
_chemical_formula_weight         1157.2
_chemical_name_systematic
'<i>trans</i>-Dichloridodimethylbis[<i>N</i>,<i>N</i>',<i>N</i>''-tris(2-chlorobenzyl)phosphoric triamide]tin(IV)'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.556(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.4589(4)
_cell_length_b                   8.1983(3)
_cell_length_c                   20.6655(6)
_cell_measurement_reflns_used    9555
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      66.96
_cell_measurement_theta_min      4.2
_cell_volume                     2510.49(14)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015b),
OLEX2 (Dolomanov <i>et al.</i>,  2009),
SUPERFLIP (Palatinus & Chapuis, 2007) and
<i>pyMOL</i> (Schr\"odinger, 2015)
;
_computing_structure_refinement
;
JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2014)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      120
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1873
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent Xcalibur Atlas Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15856
_diffrn_reflns_reduction_process
;
Integration of the CCD images was done by program CrysAlisPro
(Agilent Technologies, 2010). The same program was used for indexing of the
crystal shape and absorption correction.
;
_diffrn_reflns_theta_full        67.11
_diffrn_reflns_theta_max         67.11
_diffrn_reflns_theta_min         3.17
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    8.917
_exptl_absorpt_correction_T_max  0.523
_exptl_absorpt_correction_T_min  0.304
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis PRO (Agilent, 2014), based on expressions derived by
Clark & Reid (1995)]
;
_exptl_crystal_colour            'Colour less'
_exptl_crystal_density_diffrn    1.5308
_exptl_crystal_description       'polygon shape'
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.183
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.098
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.32
_refine_ls_goodness_of_fit_ref   1.31
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    84
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4433
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0234
_refine_ls_shift/su_max          0.0144
_refine_ls_shift/su_mean         0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0559
_refine_ls_wR_factor_ref         0.0581
_reflns_number_gt                4052
_reflns_number_total             4433
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            cu3168sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 2022309--2022310.cif.'
_cod_original_cell_volume        2510.50(14)
_cod_original_sg_symbol_Hall     '-P 2yabc'
_cod_database_code               2022310