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_4323701
_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            'C28 H28 Br Hg In O2'
_chemical_formula_weight         791.82
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 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                   8.3680(10)
_cell_length_b                   15.3570(10)
_cell_length_c                   19.4460(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    205(2)
_cell_volume                     2499.0(4)
_computing_cell_refinement       'Enraf Nonius CAD4'
_computing_data_collection       'Enraf Nonius CAD4'
_computing_data_reduction        'Enraf Nonius SDP-PLUS'
_computing_molecular_graphics    'Siemens XTL-PLUS'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      205(2)
_diffrn_measurement_device       'Enraf Nonius CAD4'
_diffrn_measurement_method       Omega-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  0.0174
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5600
_diffrn_reflns_theta_max         26.96
_diffrn_reflns_theta_min         3.21
_diffrn_standards_interval_time  '3600 s'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.681
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.663
_exptl_absorpt_correction_type   Psi-scans
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.105
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.616
_refine_diff_density_min         -1.183
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.003(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.068
_refine_ls_goodness_of_fit_obs   1.070
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5279
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_restrained_S_obs      1.070
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_obs          0.0202
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0273P)^2^+0.8467P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0480
_refine_ls_wR_factor_obs         0.0462
_reflns_number_observed          5015
_reflns_number_total             5281
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970241g_2.cif
_cod_data_source_block           gab3(compound7)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0273P)^2^+0.8467P] 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^)+(0.0273P)^2^+0.8467P] 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               4323701