Trimethylsilyl-substituted ligands as solubilizers of metal complexes in supercritical carbon dioxide
Francisco Montilla; Vitor Rosa; Chris Prevett; Teresa Avilés; Manuel Nunes da Ponte; Dante Masi; Carlo Mealli; Dalton Trans.  (2003) 2170–2176; doi:10.1039/b212386j

data_7012620
_publ_section_title
;
 Trimethylsilyl-substituted ligands as solubilizers of metal complexes
 in supercritical carbon dioxide
;
_journal_issue                   11
_journal_name_full               'Dalton Trans.'
_journal_page_first              2170
_journal_page_last               2176
_journal_paper_doi               10.1039/b212386j
_journal_year                    2003
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C9 H13 CO1 I3 O1 SI1'
_chemical_formula_structural     'C9 H13 CO1 I3 O1 SI1'
_chemical_formula_sum            'C10 H13 I4 O2 S'
_chemical_formula_weight         604.91
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2002-02-15T12:39:51-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                88.762(8)
_cell_angle_beta                 85.443(15)
_cell_angle_gamma                71.088(17)
_cell_formula_units_Z            2
_cell_length_a                   6.720(3)
_cell_length_b                   9.2099(11)
_cell_length_c                   13.7765(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7
_cell_measurement_wavelength     0.71073
_cell_volume                     804.0(4)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'shelxl-97 (sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_orient_matrix_type
; 
x-axis points to radiation source 
the matrix is specified in reciprocal space 
;
_diffrn_orient_matrix_UB_11      0.22157E-1
_diffrn_orient_matrix_UB_12      -0.14719E-1
_diffrn_orient_matrix_UB_13      -0.72233E-1
_diffrn_orient_matrix_UB_21      -0.48616E-1
_diffrn_orient_matrix_UB_22      0.113828
_diffrn_orient_matrix_UB_23      -0.9017E-2
_diffrn_orient_matrix_UB_31      0.148436
_diffrn_orient_matrix_UB_32      0.16E-4
_diffrn_orient_matrix_UB_33      0.0019
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           mok\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0145
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2943
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.34
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        15
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    6.878
_exptl_absorpt_correction_T_max  0.3023
_exptl_absorpt_correction_T_min  0.2356
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
; 
? 
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             550
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.567
_refine_diff_density_min         -1.388
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2816
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.06
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(fo^2^)+(0.0480p)^2^+2.0012p] where p=(fo^2^+2fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0912
_reflns_number_gt                2503
_reflns_number_total             2816
_reflns_threshold_expression     >2sigma(i)
_cod_data_source_file            b212386j.txt
_cod_data_source_block           teresa
_cod_depositor_comments
;
The following automatic conversions were performed:
'_refine_ls_structure_factor_coef' value 'fsqd' changed to 'Fsqd'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_atom_site_adp_type' value 'UANI' changed to 'Uani'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (15
times).

'_atom_site_adp_type' value 'UISO' changed to 'Uiso' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (13
times).

'_atom_site_calc_flag' value 'D' changed to 'd' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (16
times).

'_atom_site_calc_flag' value 'CALC' changed to 'calc' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (12 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        804.1(4)
_cod_original_formula_sum        'C9 H13 CO I3 O SI'
_cod_database_code               7012620
_exptl_absorpt_factor_mur        1.189
_exptl_absorpt_correction_t_ave  0.2688
_diffrn_standards_decay_corr_max 1.188
_diffrn_standards_decay_corr_min 1