Tin(ii) cations stabilized by non-symmetric N,N′,O-chelating ligands: synthesis and stability
Novák, Miroslav; Turek, Jan; Milasheuskaya, Yaraslava; Syková, Miriam; Dostál, Libor; Stalmans, Jesse; R°užičková, Zdeňka; Jurkschat, Klaus; Jambor, Roman; Dalton Transactions 52 (2023) 2749–2761; doi:10.1039/D2DT03563D

data_7712476
_publ_section_title
;
 Tin(ii) cations stabilized by non-symmetric N,N&#x2032;,O-chelating
 ligands: synthesis and stability
;
_journal_issue                   9
_journal_name_full               'Dalton Transactions'
_journal_page_first              2749
_journal_page_last               2761
_journal_paper_doi               10.1039/D2DT03563D
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         'C24 H26 Cl3 N2 O2 P Sn2, 0.5(C7 H8)'
_chemical_formula_sum            'C27.5 H30 Cl3 N2 O2 P Sn2'
_chemical_formula_weight         795.23
_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
_audit_creation_method           'APEX3 v2016.5-0'
_audit_update_record
;
2022-06-27 deposited with the CCDC.	2023-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                85.119(2)
_cell_angle_beta                 79.7410(10)
_cell_angle_gamma                77.5250(10)
_cell_formula_units_Z            4
_cell_length_a                   13.2768(4)
_cell_length_b                   15.5938(6)
_cell_length_c                   15.9485(6)
_cell_measurement_reflns_used    112517
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     3168.7(2)
_computing_cell_refinement       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'Platon (Spek, 2009)'
_computing_publication_material  'Platon (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       '\f and \w scans to fill the Ewald sphere'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            112517
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.588
_diffrn_reflns_theta_min         2.281
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.907
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_description       block
_exptl_crystal_F_000             1564
_exptl_crystal_size_max          0.386
_exptl_crystal_size_mid          0.258
_exptl_crystal_size_min          0.164
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         14671
_refine_ls_number_restraints     627
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0264
_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^)+(0.0157P)^2^+2.5772P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0467
_refine_ls_wR_factor_ref         0.0508
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12036
_reflns_number_total             14671
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03563d4.cif
_cod_data_source_block           10
_cod_depositor_comments
;

2024-09-24
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C55 H60 Cl6 N4 O4 P2 Sn4'
_cod_original_formula_weight         1590.47
_cod_original_formula_moiety         '2(C24 H26 Cl3 N2 O2 P Sn2), C7 H8'
_cod_original_formula_units_Z            2
_cod_database_code               7712476
_shelx_shelxl_version_number     2014/7
_exptl_absorpt_special_details
;
The ratio of minimum to maximum
apparent transmission was 0.677
;
_shelx_res_checksum              46307
_shelx_hkl_checksum              38237