Structural relationships between o-, m- and p-tolyl substituted R3EI2 (E = As, P) and [(R3E)AuX] (E = As, P; X = Cl, Br, I)
Barnes, Nicholas A.; Flower, Kevin R.; Godfrey, Stephen M.; Hurst, Paul A.; Khan, Rana Z.; Pritchard, Robin G.; CrystEngComm 12 (2010) 4240–; doi:10.1039/c0ce00024h

data_7212746
_publ_section_title
;
 Structural relationships between o-, m- and p-tolyl substituted R3EI2 (E
 = As, P) and [(R3E)AuX] (E = As, P; X = Cl, Br, I)
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              4240
_journal_paper_doi               10.1039/c0ce00024h
_journal_volume                  12
_journal_year                    2010
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C21 H21 As1 I2'
_chemical_formula_sum            'C21 H21 As I2'
_chemical_formula_weight         601.93
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2010-03-18T18:28:45-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 126.5640(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6190(3)
_cell_length_b                   12.2125(3)
_cell_length_c                   18.4827(5)
_cell_measurement_reflns_used    4731
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2
_cell_measurement_wavelength     0.71073
_cell_volume                     2106.48(10)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.228101E-1
_diffrn_orient_matrix_UB_12      -0.548242E-1
_diffrn_orient_matrix_UB_13      -0.474452E-1
_diffrn_orient_matrix_UB_21      -0.275458E-1
_diffrn_orient_matrix_UB_22      -0.506095E-1
_diffrn_orient_matrix_UB_23      0.474589E-1
_diffrn_orient_matrix_UB_31      -0.783627E-1
_diffrn_orient_matrix_UB_32      0.337485E-1
_diffrn_orient_matrix_UB_33      -0.59047E-2
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.064
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15527
_diffrn_reflns_reduction_process
;
Scaled and merged with SORTAV
R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        25.29
_diffrn_reflns_theta_max         25.29
_diffrn_reflns_theta_min         3.21
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    4.545
_exptl_absorpt_correction_T_max  0.4951
_exptl_absorpt_correction_T_min  0.4634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.898
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         4.348
_refine_diff_density_min         -1.808
_refine_diff_density_rms         0.328
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3795
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.121
_refine_ls_R_factor_gt           0.0809
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1138P)^2^+32.3579P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2018
_refine_ls_wR_factor_ref         0.238
_reflns_number_gt                2550
_reflns_number_total             3795
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c0ce00024h.txt
_cod_data_source_block           1d
_cod_original_cell_volume        2106.48(9)
_cod_database_code               7212746