2:1 Adducts of Halotris(<i>p</i>-tolyl)tin(IV) with 1,9-Bis(4-oxopent-2-en-2-ylamino)-3,7-dithianonane
Bajue, Stanley A.; Bramwell, Fitzgerald B.; Brock, Carolyn Pratt; Bontemps, Jeuneviette; Acta Crystallographica Section C 54 (1998) 1618–1622; doi:10.1107/S0108270198006209

data_2007814
_publ_section_title
;
 2:1 Adducts of Halotris(<i>p</i>-tolyl)tin(IV) with
 1,9-Bis(4-oxopent-2-en-2-ylamino)-3,7-dithianonane
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1618
_journal_page_last               1622
_journal_paper_doi               10.1107/S0108270198006209
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Sn2 Br2 (C7 H7)6 (C17 H30 N2 O2 S2)]'
_chemical_formula_moiety         'C59 H72 Br2 N2 O2 S2 Sn2'
_chemical_formula_sum            'C59 H72 Br2 N2 O2 S2 Sn2'
_chemical_formula_weight         1302.56
_chemical_name_systematic
;
(\m-\kO,O'-1,9-(2,4-pentanedioneimino)-3,7-dithianonane)-
bis(bromotri(p-tolyl)tin(IV))
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   22.8039(11)
_cell_length_b                   10.3340(8)
_cell_length_c                   26.1543(15)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      12.8
_cell_measurement_theta_min      12.2
_cell_volume                     6163.4(7)
_computing_cell_refinement       'CAD-4 Manual'
_computing_data_collection       'CAD-4 Manual (Enraf-Nonius, 1988)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1990)'
_diffrn_ambient_temperature      296.0(10)
_diffrn_measurement_device       'Enraf-Nonius CAD-4 VAX'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_sigmaI/netI    0.1209
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5553
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        1.7
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.20
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_correction_T_min  0.41
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'based on 7 \y scans (Flack, 1977)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
'plate;  major faces are {100} (largest), {201}, {001}, and {110}'
_exptl_crystal_F_000             2632
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.91
_refine_diff_density_min         -0.63
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.01
_refine_ls_goodness_of_fit_obs   1.16
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         5535
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.02
_refine_ls_restrained_S_obs      1.16
_refine_ls_R_factor_all          0.158
_refine_ls_R_factor_obs          0.044
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.065P)^2^+1.30P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.131
_refine_ls_wR_factor_obs         0.101
_reflns_number_observed          2861
_reflns_number_total             5553
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            fr1121.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.065P)^2^+1.30P] where P = (Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.065P)^2^+1.30P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2007814