Synthesis, Spectral Characterization and Crystals Structure of some Arsane Derivatives of Gold (I) Complexes: A Comparative Density Functional Theory Study
Omar bin Shawkataly; Chin-Ping Goh; Abu Tariq; Imthyaz Ahmad Khan; Hoong-Kun Fun; Mohd Mustaqim Rosli; Plos One 10 (2015) e0119620–; doi:10.1371/journal.pone.0119620

data_1548585
_publ_section_title
;
 Synthesis, Spectral Characterization and Crystals Structure of some
 Arsane Derivatives of Gold (I) Complexes: A Comparative Density
 Functional Theory Study
;
_journal_name_full               'Plos One'
_journal_page_first              e0119620
_journal_paper_doi               10.1371/journal.pone.0119620
_journal_volume                  10
_journal_year                    2015
_chemical_formula_sum            'C31 H23 As Au Cl3'
_chemical_formula_weight         773.73
_chemical_name_systematic
; 
2.2.5 Chlorido(tris-naphthylarsane)gold(I)
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 96.4610(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4715(3)
_cell_length_b                   18.0504(5)
_cell_length_c                   16.0002(5)
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      37.26
_cell_measurement_theta_min      3.29
_cell_volume                     2718.09(14)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material
;
SHELXTL and PLATON (Spek, 2009)
;
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX Duo CCD area detector'
_diffrn_measurement_method       '\f and \w 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  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            52853
_diffrn_reflns_theta_full        37.40
_diffrn_reflns_theta_max         37.40
_diffrn_reflns_theta_min         1.71
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.935
_exptl_absorpt_correction_T_max  0.5587
_exptl_absorpt_correction_T_min  0.1326
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.891
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.054
_refine_diff_density_min         -1.136
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         14091
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0312P)^2^+0.5462P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0665
_reflns_number_gt                11628
_reflns_number_total             14091
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            pone.0119620.s004.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 

2019-03-12
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C20.67 H15.33 As0.67 Au0.67 Cl2'
_cod_original_formula_weight         515.82
_cod_original_formula_units_Z            6
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1548585