A dimeric tellurastannoxane carbonate cluster, tetra-<i>tert</i>-butyl-di-μ~3~-carbonato-tetrakis[4-(<i>N</i>,<i>N</i>-dimethylamino)phenyl]di-μ-oxo-ditelluriumditin chloroform tetrasolvate
Beckmann, Jens; Dakternieks, Dainis; Duthie, Andrew; Mitchell, Cassandra; Acta Crystallographica Section E 60 (2004) m1978–m1979; doi:10.1107/S1600536804028120

data_2204618
_publ_section_title
;A dimeric tellurastannoxane carbonate cluster,
 tetra-<i>tert</i>-butyl-di-\m~3~-carbonato-tetrakis[4-(<i>N</i>,<i>N</i>-dimethylamino)phenyl]di-\m-oxo-ditelluriumditin
 chloroform tetrasolvate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1978
_journal_page_last               m1979
_journal_paper_doi               10.1107/S1600536804028120
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac
'[Sn2 Te2 (C4 H9)4 (C O3)2 O2 (C8 H10 N)4] , 4C H Cl3'
_chemical_formula_moiety         'C50 H76 N4 O8 Sn2 Te2 , 4C H Cl3'
_chemical_formula_sum            'C54 H80 Cl12 N4 O8 Sn2 Te2'
_chemical_formula_weight         1831.20
_chemical_name_common
;
Bis[bis(p-dimethylaminophenyl)tellura-di-tert-butylstannoxacarbonate]
;
_chemical_name_systematic
;
tetra-tert-butyl-di-\m~3~-carbonato-tetrakis[4-(N,N-dimethylamino)phenyl]di-
\m-oxo-ditelluriumditin chloroform tetrasolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.9460(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.0573(8)
_cell_length_b                   14.4144(10)
_cell_length_c                   23.1203(17)
_cell_measurement_reflns_used    4050
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.86
_cell_measurement_theta_min      2.33
_cell_volume                     3658.0(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'DIAMOND (Bergerhoff et al., 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0649
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            22007
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.951
_exptl_absorpt_correction_T_max  0.823
_exptl_absorpt_correction_T_min  0.681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       rod
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.246
_refine_diff_density_min         -1.300
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         8301
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0434P)^2^+5.0552P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1114
_reflns_number_gt                6590
_reflns_number_total             8301
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6560.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2204618
_cod_database_fobs_code          2204618