Interplay of Lewis acidity, intramolecular O→ Sn interactions and selectivity: organotin-functionalized crown ethers as ditopic hosts for sodium and potassium halides.
Tagne Kuate, Alain Charly; Naseer, Muhammad Moazzam; Lutter, Michael; Jurkschat, Klaus; Chemical communications (Cambridge, England) 54 (2018) 739–742; doi:10.1039/c7cc09263f

data_7121063
_publ_section_title
;
 Interplay of Lewis acidity, intramolecular O\\rightarrow Sn interactions
 and selectivity: organotin-functionalized crown ethers as ditopic hosts
 for sodium and potassium halides.
;
_journal_issue                   7
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              739
_journal_page_last               742
_journal_paper_doi               10.1039/c7cc09263f
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety
'C36 H30 N P2, C20 H32 Cl3 O6 Sn, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C56.5 H63 Cl4 N O6 P2 Sn'
_chemical_formula_weight         1174.51
_chemical_melting_point          427(5)
_chemical_name_systematic
;Dichloro-(1,4,7,10,13,16-hexaoxa-cyclononadec-18-ylmethyl)-phenylstannane 
bis(triphenylphosphine)iminium chloride complex
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-07-27 deposited with the CCDC.
2018-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.866(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8696(8)
_cell_length_b                   32.808(3)
_cell_length_c                   16.1991(13)
_cell_measurement_reflns_used    43956
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.82
_cell_volume                     5746.5(8)
_computing_cell_refinement
;
DENZO and SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction
;
DENZO and SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics    'ORTEP-III (1.0.3) (Farrugia, 2012)'
_computing_publication_material  'enCIFer Version 1.5.2'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.075
_diffrn_reflns_av_unetI/netI     0.4112
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9996
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.033
_diffrn_reflns_theta_max         25.033
_diffrn_reflns_theta_min         2.603
_exptl_absorpt_coefficient_mu    0.734
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
R.H. Blessing, Acta Crystallogr., Sect A 1995, 51, 33-38
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_description       block
_exptl_crystal_F_000             2420
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.053
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.831
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         9996
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      0.830
_refine_ls_R_factor_all          0.1794
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0825P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1434
_refine_ls_wR_factor_ref         0.1971
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3198
_reflns_number_total             9996
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc09263f2.cif
_cod_data_source_block           comp4x(Ph3P)2NCl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '422-432' was changed to '427(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7121060--7121064.cif.
;
_cod_original_formula_sum        'C56.50 H63 Cl4 N O6 P2 Sn'
_cod_database_code               7121063
_shelx_shelxl_version_number     2014/7
_ccdc_chemdiag_type              ChemDraw
_ccdc_chemdiag_records           comp4.cdx
_shelx_estimated_absorpt_t_min   0.930
_shelx_estimated_absorpt_t_max   0.944
_shelx_res_checksum              84631