(Triphenylarsine)iodinemonobromine: a charge-transfer adduct in which arsenic selectively bonds to iodine
Cross, Wendy I.; Dahalan, Mohjat Z.; Godfrey, Stephen M.; Jaiboon, Nongnuch; McAuliffe, Charles A.; Pritchard, Robin G.; Thompson, Graeme M.; Acta Crystallographica Section C 56 (2000) 140–141; doi:10.1107/S0108270199012111

data_2010612
_publ_section_title
;
 (Triphenylarsine)iodinemonobromine: a charge-transfer adduct in which
 arsenic selectively bonds to iodine
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              140
_journal_page_last               141
_journal_paper_doi               10.1107/S0108270199012111
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[As (Br I) (C6 H5)3]'
_chemical_formula_sum            'C18 H15 As Br I'
_chemical_formula_weight         513.03
_chemical_name_systematic
;
(iodobromo)triphenylarsenic
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.176(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1198(13)
_cell_length_b                   9.960(2)
_cell_length_c                   19.483(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      16.41
_cell_measurement_theta_min      13.33
_cell_volume                     1768.4(5)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
'ORTEPIII (Farrugia, 1997; Burnett & Johnson, 1996)'
_computing_publication_material  SHELX97
_computing_structure_refinement  SHELX97
_computing_structure_solution    'SHELX97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full .930
_diffrn_measured_fraction_theta_max .930
_diffrn_measurement_device_type  'Nonius MACH3'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .041
_diffrn_reflns_av_sigmaI/netI    .029
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            3270
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.919
_exptl_absorpt_correction_T_max  .521
_exptl_absorpt_correction_T_min  .386
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.927
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             976
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .11
_refine_diff_density_max         .647
_refine_diff_density_min         -.990
_refine_ls_extinction_coef       .00015(19)
_refine_ls_extinction_method     'SHELX97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3065
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          .053
_refine_ls_R_factor_gt           .036
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0503P)^2^+2.5099P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .089
_reflns_number_gt                2360
_reflns_number_total             3065
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf1314.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0503P)^2^+2.5099P] 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^)+(0.0503P)^2^+2.5099P] 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        1768.4(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2010612
_cod_database_fobs_code          2010612