Tetrakis(triphenylarsine)copper(I) hexafluoridophosphate
Thomas Kern; Günther Knör; Manfred Zabel; Uwe Monkowius; Acta Crystallographica Section E 64 (2008) m99–m99; doi:10.1107/S1600536807064458

data_2216949
_publ_section_title
;
 Tetrakis(triphenylarsine)copper(I) hexafluoridophosphate
;
_journal_coeditor_code           BT2651
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m99
_journal_page_last               m99
_journal_paper_doi               10.1107/S1600536807064458
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu (C18 H15 As)4] P F6'
_chemical_formula_moiety         'C72 H60 As4 Cu, F6 P'
_chemical_formula_structural     'C72 H60 As4 Cu +, F6 P -'
_chemical_formula_sum            'C72 H60 As4 Cu F6 P'
_chemical_formula_weight         1433.40
_chemical_name_systematic
;
Tetrakis(triphenylarsine)copper(I) hexafluoridophosphate
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   14.4025(10)
_cell_length_b                   14.4025(10)
_cell_length_c                   52.015(4)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    296
_cell_measurement_theta_max      25.89
_cell_measurement_theta_min      2.35
_cell_volume                     9344.0(12)
_computing_cell_refinement       'IPDS Software (Stoe, 1998)'
_computing_data_collection       'IPDS Software (Stoe, 1998)'
_computing_data_reduction        'IPDS Software (Stoe, 1998)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      296.0(10)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Stoe IPDS diffractometer'
_diffrn_measurement_method       rotation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       61
_diffrn_reflns_limit_l_min       -63
_diffrn_reflns_number            23664
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.89
_diffrn_reflns_theta_max         25.89
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.546
_exptl_absorpt_correction_T_max  0.769
_exptl_absorpt_correction_T_min  0.349
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'refined from delta-F (Walker & Stuart, 1983)'
_exptl_crystal_colour            'light yellow, translucent'
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4332
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.766
_refine_diff_density_min         -0.621
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4049
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^]         where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.0965
_reflns_number_gt                3118
_reflns_number_total             4049
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2651.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        9344.1(12)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2216949
_cod_database_fobs_code          2216949