Unusual Ring Systems Containing Indium. Synthesis and Structure of the First Mercuraindacycles
François P. Gabbaï; Annette Schier; Jürgen Riede; Alexander Sladek; Hans W. Görlitzer; Inorganic Chemistry 36 (1997) 5694–5698; doi:10.1021/ic970241g

data_4323702
_publ_contact_author
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   Dr. F. Gabbai, Dr. A. Schier
   Anorganisch-chemisches Institut
   der Technischen Universit\"at M\"unchen
   Lichtenbergstra\"se 4
   D-85747 Garching
   Germany
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_publ_contact_author_email       t331344@hpmail.lrz-muenchen.de
_publ_contact_author_fax         '++49 89 2891-3125'
_publ_contact_author_phone       '++49 89 2891-3129'
_publ_section_title
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 Unusual Ring Systems Containing Indium. Synthesis and Structure of the
 First Mercuraindacycles
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5694
_journal_page_last               5698
_journal_paper_doi               10.1021/ic970241g
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C38 H48 Cl2 In2 O4.5'
_chemical_formula_weight         877.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           85
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_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                   19.4920(10)
_cell_length_b                   19.4920(10)
_cell_length_c                   10.4320(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    199
_cell_measurement_theta_max      16
_cell_measurement_theta_min      13
_cell_volume                     3963.5(5)
_computing_cell_refinement       'CAD4 Software (Enraf-Nonius 1989)'
_computing_data_collection       'CAD4 Software (Enraf-Nonius 1989)'
_computing_data_reduction        'SDP-PLUS (Enraf- Nonius 1988)'
_computing_molecular_graphics    SHELXL-PLUS'
_computing_publication_material  'local programs'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      199
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4096
_diffrn_reflns_theta_max         26.96
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        0.7
_diffrn_standards_interval_time  3600
_diffrn_standards_number         '8 2 3 / 0 9 2 / -4 4 -4'
_exptl_absorpt_coefficient_mu    1.335
_exptl_absorpt_correction_T_max  0.9999
_exptl_absorpt_correction_T_min  0.8850
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_description       'transparent blocks'
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.518
_refine_diff_density_min         -.592
_refine_diff_density_rms         .106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.231
_refine_ls_goodness_of_fit_obs   1.298
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         3851
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.421
_refine_ls_restrained_S_obs      1.298
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_obs          0.0572
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.0375P)^2^+17.1730P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1570
_refine_ls_wR_factor_obs         0.1312
_reflns_number_observed          3227
_reflns_number_total             3873
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970241g_3.cif
_cod_data_source_block           gab4(compound8)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0375P)^2^+17.1730P] 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^)+( 0.0375P)^2^+17.1730P]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_original_formula_sum        'C38 H48 Cl2 In2 O4.50'
_cod_database_code               4323702