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_4329637
_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 Br N2 O6 Sn, Br3 Sn'
_chemical_formula_sum            'C18 H36 Br4 N2 O6 Sn2'
_chemical_formula_weight         933.51
_chemical_melting_point          449(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                 90.21(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.4816(17)
_cell_length_b                   11.541(2)
_cell_length_c                   14.656(3)
_cell_measurement_reflns_used    15837
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     1434.6(5)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11536
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    7.345
_exptl_absorpt_correction_T_max  0.3682
_exptl_absorpt_correction_T_min  0.2092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   DENZO-SMN
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.161
_exptl_crystal_description       block
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.228
_refine_diff_density_min         -1.659
_refine_diff_density_rms         0.217
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881, 2932 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         6366
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0373
_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^)+(0.0717P)^2^+2.0829P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.1129
_reflns_number_gt                6021
_reflns_number_total             6366
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3006713_si_002_2.cif
_cod_data_source_block           09129b
_cod_original_sg_symbol_Hall     P2yb
_cod_database_code               4329637