Tetrabutylbis(<i>N</i>-phthaloylglycinato)distannoxane dimer
Parvez, Masood; Anwar, Saeed; Badshah, Amin; Ahmad, Bashir; Majeed, Abdul; Ashfaq, Muhammad; Acta Crystallographica Section C 56 (2000) 159–160; doi:10.1107/S0108270199013591

data_2010593
_publ_section_title
;
 Tetrabutylbis(<i>N</i>-phthaloylglycinato)distannoxane dimer
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              159
_journal_page_last               160
_journal_paper_doi               10.1107/S0108270199013591
_journal_volume                  56
_journal_year                    2000
_chemical_formula_analytical     'C72 H96 N4 O18 Sn4'
_chemical_formula_moiety         '[Sn4 (C4 H9)8 (C10 H6 N O4)4 O2]'
_chemical_formula_structural     'C72 H96 N4 O18 Sn4'
_chemical_formula_sum            'C72 H96 N4 O18 Sn4'
_chemical_formula_weight         1780.28
_chemical_name_common
;
Tetrabutylbis(N-phthaloylglycinato)distannoxane dimer
;
_chemical_name_systematic
;
octabutyl-1k^2^C,2k^2^C,3k^2^C,4k^2^C-bis-m~3~oxo-
1:2:3k^3^O;1:3:4k^3^O-tetrakis(m-phthalimidoacetato)-
1:2k^2^O;2:3k^2^O:O';3:4k^2^O;1:4k^2^O:O'-tetratin(IV)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.51(3)
_cell_angle_beta                 110.00(2)
_cell_angle_gamma                64.19(2)
_cell_formula_units_Z            1
_cell_length_a                   13.344(5)
_cell_length_b                   14.393(4)
_cell_length_c                   11.683(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      9.0
_cell_volume                     1888.0(10)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_molecular_graphics    TEXSAN
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SAPI91 (Fan, 1991)'
_diffrn_ambient_temperature      170(2)
_diffrn_measurement_device       'Rigaku AFC-6S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .7107
_diffrn_reflns_av_R_equivalents  .027
_diffrn_reflns_av_sigmaI/netI    .090
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9112
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        1.1
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.38
_exptl_absorpt_correction_T_max  .75
_exptl_absorpt_correction_T_min  .70
_exptl_absorpt_correction_type   '\y scans (North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          .48
_exptl_crystal_size_mid          .26
_exptl_crystal_size_min          .21
_refine_diff_density_max         .93
_refine_diff_density_min         -.74
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         8728
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          .093
_refine_ls_R_factor_gt           .032
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0115P)^2^+2.325P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .082
_reflns_number_observed          5278
_reflns_number_total             8728
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            bk1497.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0115P)^2^+2.325P] 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^)+(0.0115P)^2^+2.325P] 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               2010593
_cod_database_fobs_code          2010593