Perfluorinated Diindacycles
Martin Tschinkl; Annette Schier; Jürgen Riede; François P. Gabbaï; Inorganic Chemistry 37 (1998) 5097–5101; doi:10.1021/ic980403o

data_4323068
_publ_section_title
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 Perfluorinated Diindacycles
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5097
_journal_page_last               5101
_journal_paper_doi               10.1021/ic980403o
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C28 H32 Br2 F8 In2 O4'
_chemical_formula_weight         974.00
_chemical_name_systematic
; 
 ? 
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_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 97.860(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.2580(10)
_cell_length_b                   13.9260(10)
_cell_length_c                   11.8920(10)
_cell_measurement_temperature    195(2)
_cell_volume                     1682.8(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      195(2)
_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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3113
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    3.820
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_F_000             944
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.035
_refine_ls_goodness_of_fit_obs   1.113
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2602
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_restrained_S_obs      1.113
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_obs          0.0388
_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^)+(0.0568P)^2^+2.6550P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1121
_refine_ls_wR_factor_obs         0.0983
_reflns_number_observed          2106
_reflns_number_total             2935
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980403o_3.cif
_cod_data_source_block           mart281
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0568P)^2^+2.6550P] 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^)+(0.0568P)^2^+2.6550P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1682.8(2)
_cod_database_code               4323068