A Second Polymorphic Form of Trimethylindium: Topology of Supramolecular Architectures of Group 13 Trimethyls
Lewiński, Janusz; Zachara, Janusz; Starowieyski, Kazimierz B.; Justyniak, Iwona; Lipkowski, Janusz; Bury, Wojciech; Kruk, Przemysław; Woźniak, Robert; Organometallics 24 (2005) 4832–; doi:10.1021/om050386s

data_4075973
_publ_section_title
;
 A Second Polymorphic Form of Trimethylindium:&#x00A0; Topology of
 Supramolecular Architectures of Group 13 Trimethyls
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              4832
_journal_paper_doi               10.1021/om050386s
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C3 H9 In'
_chemical_formula_weight         159.92
_chemical_name_systematic
; 
 trimethylindium - rhombohedral form 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   22.1954(6)
_cell_length_b                   22.1954(6)
_cell_length_c                   6.4285(2)
_cell_measurement_reflns_used    23154
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     2742.62(14)
_computing_cell_refinement       'Denzo & Scalepak (Otwinowski, Minor, 1997)'
_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_data_reduction        'Denzo & Scalepak (Otwinowski, Minor, 1997)'
_computing_molecular_graphics
;
DIAMOND v2.1 (Brandenburg, 1999),
Ortep-3 for Windows, L.J.Farrugia (1997) J.Appl.Cryst. 30, 565,
ORTEP III (Burnett, Johnson, 1996)
;
_computing_publication_material
;
SHELXL-97 (Sheldrick, 1997),
PLATON, A.L.Spek (2000) Utrecht Univ., Utrecht, The Netherlands
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 18.2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
  118 frames, \w rotation 1.0\% per frame (30s per frame)
  148 frames, \w rotation 1.0\% per frame (30s per frame)
  150 frames, \w rotation 1.0\% per frame (30s per frame)
  150 frames, \w rotation 1.0\% per frame (30s per frame)
  140 frames, \w rotation 1.0\% per frame (30s per frame)
   97 frames, \w rotation 1.0\% per frame (30s per frame)
;
_diffrn_measurement_device       '\k-geometry diffractometr'
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'area detector \w scans'
_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  0.0900
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            14137
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    3.721
_exptl_absorpt_correction_T_max  0.84499
_exptl_absorpt_correction_T_min  0.37597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[R.H. Blessing, Acta Cryst. (1995), A51, 33-38]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       0.00035(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    'H-atom parameters constrained'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         1397
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.197
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0235
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0110P)^2^+18.4600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0564
_refine_ls_wR_factor_ref         0.0568
_reflns_number_gt                1367
_reflns_number_total             1397
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om050386ssi20050707_014820.cif
_cod_data_source_block           i01s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multiscan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     -R_3
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4075973