Diiodobis(4-methylpentan-2-onato-<i>C</i>^4^,<i>O</i>)tin(IV): a comparison with diiodobis(3-methoxy-3-oxopropyl-<i>C</i>,<i>O</i>)tin(IV)
Howie, R. Alan; Wardell, James L.; Acta Crystallographica Section C 56 (2000) 806–807; doi:10.1107/S0108270100005989

data_2011124
_publ_section_title
;
 Diiodobis(4-methylpentan-2-onato-<i>C</i>^4^,<i>O</i>)tin(IV): a
 comparison with
 diiodobis(3-methoxy-3-oxopropyl-<i>C</i>,<i>O</i>)tin(IV)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              806
_journal_page_last               807
_journal_paper_doi               10.1107/S0108270100005989
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Sn I2 (C6 H11 O)2]'
_chemical_formula_moiety         'C12 H22 I2 O2 Sn'
_chemical_formula_sum            'C12 H22 I2 O2 Sn'
_chemical_formula_weight         570.79
_chemical_name_common            Bis(1,1-dimethyl-3-oxobutyl)diiodostannane
_chemical_name_systematic
;
Diiodobis(4-methylpentan-2-onato-C^4^,O)tin(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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.0591(14)
_cell_angle_beta                 102.0352(14)
_cell_angle_gamma                90.0908(14)
_cell_formula_units_Z            4
_cell_length_a                   7.8655(2)
_cell_length_b                   14.8464(4)
_cell_length_c                   16.4602(4)
_cell_measurement_reflns_used    28392
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      1.45
_cell_volume                     1782.73(8)
_computing_cell_refinement       'DENZO and COLLECT'
_computing_data_collection
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full .993
_diffrn_measured_fraction_theta_max .993
_diffrn_measurement_device_type  'Nonius KappaCCD area detector'
_diffrn_measurement_method       '\f and \w scans to fill the Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .069
_diffrn_reflns_av_sigmaI/netI    .069
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28392
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.45
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    4.888
_exptl_absorpt_correction_T_max  .795
_exptl_absorpt_correction_T_min  .692
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.127
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          .12
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .05
_refine_diff_density_max         2.362
_refine_diff_density_min         -1.615
_refine_ls_extinction_coef       .00079(12)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   .998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         8156
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .998
_refine_ls_R_factor_all          .066
_refine_ls_R_factor_gt           .042
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0464P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .100
_reflns_number_gt                6019
_reflns_number_total             8156
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1099.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0464P)^2^] 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^)+(0.0464P)^2^]
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               2011124
_cod_database_fobs_code          2011124