(5-Benzyldibenzo[<i>b</i>,<i>d</i>]phosphole 5-oxide)trimethylindium
Wang, W.; Pan, Y.; Huang, X.; Sun, H.; Lu, Z.; Sun, X.; Acta Crystallographica Section C 52 (1996) 1661–1663; doi:10.1107/S0108270196001606

data_2005146
_publ_section_title
;
 (5-Benzyldibenzo[<i>b</i>,<i>d</i>]phosphole 5-oxide)trimethylindium
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1661
_journal_page_last               1663
_journal_paper_doi               10.1107/S0108270196001606
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[In (C H3)3 (C19 H15 O P)]'
_chemical_formula_sum            'C22 H24 In O P'
_chemical_formula_weight         450.22
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                89.45(4)
_cell_angle_beta                 105.25(3)
_cell_angle_gamma                91.85(2)
_cell_formula_units_Z            2
_cell_length_a                   9.089(2)
_cell_length_b                   9.418(3)
_cell_length_c                   12.575(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      16.94
_cell_measurement_theta_min      10.26
_cell_volume                     1038.0(8)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'TEXSAN PROCESS (Molecular Structure Corporation, 1987)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'TEXSAN LS, TEXSAN FOUR'
_computing_structure_solution    'DIRDIF (Beurskens et al., 1984)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0117
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3896
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        1.7
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.202
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.9477
_exptl_absorpt_correction_type
'empirical, \y-scan (TEXSAN; Molecular Structure Corporation, 1987)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.44
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.70
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.76
_refine_diff_density_min         -1.03
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.90
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3353
_refine_ls_R_factor_obs          0.044
_refine_ls_shift/esd_max         0.004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s^2^(F)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.057
_reflns_number_observed          3353
_reflns_number_total             3641
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            kh1081.cif
_cod_data_source_block           kh1081a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w=1/\s^2^(F)' 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^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2005146