Intramolecularly Coordinated Bis(crown ether)-Substituted Organotin Halides as Ditopic Salt Receptors
Arens, Verena; Dietz, Christina; Schollmeyer, Dieter; Jurkschat, Klaus; Organometallics 32 (2013) 2775–; doi:10.1021/om400216z

data_4080819
_publ_section_title
;
 Intramolecularly Coordinated Bis(crown ether)-Substituted Organotin
 Halides as Ditopic Salt Receptors
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2775
_journal_paper_doi               10.1021/om400216z
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C20 H20 Br2 O8 Sn'
_chemical_formula_sum            'C20 H20 Br2 O8 Sn'
_chemical_formula_weight         666.87
_chemical_melting_point          402
_chemical_name_systematic
; 
dibromido-bis(1,4,7,10-tetraoxacylcotridec-12-ylmethyl)stannane 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 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                 97.82(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.743(3)
_cell_length_b                   11.334(2)
_cell_length_c                   17.683(4)
_cell_measurement_reflns_used    8551
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     2728.7(10)
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_publication_material  'enCIFer Version 1.4'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'SMART APEX2'
_diffrn_measurement_method       'CCD scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20658
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    3.901
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.942
_refine_diff_density_min         -1.518
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2537
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0420
_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^)+(0.0919P)^2^+18.7344P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.1482
_reflns_number_gt                2248
_reflns_number_total             2537
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400216z_si_001.cif
_cod_data_source_block           compound11_va299i
_cod_original_cell_volume        2728.7(9)
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               4080819