Monomeric InC6H3-2,6-Trip2 (Trip = -C6H2-2,4,6-i-Pr3) and Its Manganese Complex (η5-C5H5)(CO)2MnInC6H3-2,6-Trip2: One-Coordinate Indium in the Solid State
Scott T. Haubrich; Philip P. Power; Journal of the American Chemical Society 120 (1998) 2202–2203; doi:10.1021/ja973479c

data_4116702
_publ_section_title
;
 Monomeric InC6H3-2,6-Trip2 (Trip = -C6H2-2,4,6-i-Pr3) and Its Manganese
 Complex (\h5-C5H5)(CO)2MnInC6H3-2,6-Trip2: One-Coordinate Indium in the
 Solid State
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2202
_journal_page_last               2203
_journal_paper_doi               10.1021/ja973479c
_journal_volume                  120
_journal_year                    1998
_chemical_formula_moiety         'C36 H49 In'
_chemical_formula_sum            'C36 H49.18 In0.82'
_chemical_formula_weight         576.09
_chemical_name_common            2,6-Trip~2~C~6~H~3~In
_chemical_name_systematic
; 
 ? 
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.944(2)
_cell_length_b                   16.238(3)
_cell_length_c                   25.640(5)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      12.36
_cell_measurement_theta_min      4.63
_cell_volume                     3307.4(12)
_computing_cell_refinement       'Siemens P3'
_computing_data_collection       'Siemens P3'
_computing_data_reduction        'Siemens XDISK'
_computing_molecular_graphics    'SHELXTL 5, XP'
_computing_publication_material  'SHELXTL 5, XCIF'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_measurement_device       'Siemens R3M/V'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0711
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4313
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.48
_diffrn_standards_decay_%        2.25
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.858
_exptl_absorpt_correction_type   XABS2
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1221
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(9)
_refine_ls_extinction_coef       NA
_refine_ls_extinction_method     NA
_refine_ls_goodness_of_fit_all   1.039
_refine_ls_goodness_of_fit_obs   1.114
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         3880
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.255
_refine_ls_restrained_S_obs      1.117
_refine_ls_R_factor_all          0.1110
_refine_ls_R_factor_obs          0.0520
_refine_ls_shift/esd_max         'torsion around C34 -1.333'
_refine_ls_shift/esd_mean        0.115
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0499P)^2^+0.1237P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1483
_refine_ls_wR_factor_obs         0.0993
_reflns_number_observed          2344
_reflns_number_total             3885
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja973479c.cif
_cod_data_source_block           sth07
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0499P)^2^+0.1237P] 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^)+(0.0499P)^2^+0.1237P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3307.4(11)
_cod_database_code               4116702