Cationic Cryptand Complexes of Tin(II)
Jessica C. Avery; Margaret A. Hanson; Rolfe H. Herber; Kamila J. Bladek; Paul A. Rupar; Israel Nowik; Yining Huang; Kim M. Baines; Inorganic Chemistry 51 (2012) 7306–7316; doi:10.1021/ic3006713

data_4329636
_publ_contact_author_address
;Dept of Chemistry
The University of Western Ontario
London ON
N6A 5B7
;
_publ_contact_author_email       kbaines2@uwo.ca
_publ_contact_author_name        'K. M. Baines'
_publ_section_title
;
 Cationic Cryptand Complexes of Tin(II)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7306
_journal_page_last               7316
_journal_paper_doi               10.1021/ic3006713
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C18 H36 Cl N2 O6 Sn, Cl3 Sn'
_chemical_formula_sum            'C18 H36 Cl4 N2 O6 Sn2'
_chemical_formula_weight         755.67
_chemical_melting_point          447(2)
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.529(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.4411(11)
_cell_length_b                   11.2137(15)
_cell_length_c                   14.493(2)
_cell_measurement_reflns_used    5332
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.46
_cell_measurement_theta_min      2.41
_cell_volume                     1371.4(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0790
_diffrn_reflns_av_sigmaI/netI    0.1069
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21576
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    2.245
_exptl_absorpt_correction_T_max  0.8771
_exptl_absorpt_correction_T_min  0.8235
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_description       plate
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.661
_refine_diff_density_min         -1.516
_refine_diff_density_rms         0.181
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         6406
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0670P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1318
_reflns_number_gt                4283
_reflns_number_total             6406
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3006713_si_002_1.cif
_cod_data_source_block           b09044_0m
_cod_original_sg_symbol_Hall     P2yb
_cod_database_code               4329636