The crystal and molecular structures of 1-naphthylphenyliodonium tetrafluoroborate and 1-naphthylphenyliodonium tetrakis(pentafluorophenyl)gallate
Kaafarani, Bilal R.; Gu, Haiyan; Alan Pinkerton, A.; Neckers, Douglas C.; Journal of the Chemical Society, Dalton Transactions  (2002) 2318–; doi:10.1039/b202805k

data_7011679
_publ_section_title
;
 The crystal and molecular structures of 1-naphthylphenyliodonium
 tetrafluoroborate and 1-naphthylphenyliodonium
 tetrakis(pentafluorophenyl)gallate
;
_journal_issue                   11
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2318
_journal_paper_doi               10.1039/b202805k
_journal_year                    2002
_chemical_formula_sum            'C40 H12 F20 Ga I'
_chemical_formula_weight         1069.12
_chemical_melting_point          117.5(5)
_chemical_name_common
;
1-Naphthylphenyliodonium Tetrakis(pentafluorophenyl)gallate
;
_chemical_name_systematic
;
?
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.436(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.003(5)
_cell_length_b                   18.287(6)
_cell_length_c                   14.738(6)
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      27.73
_cell_measurement_theta_min      4.07
_cell_volume                     3652(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(1)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega 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  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0141
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34816
_diffrn_reflns_theta_full        27.73
_diffrn_reflns_theta_max         27.73
_diffrn_reflns_theta_min         4.07
_exptl_absorpt_coefficient_mu    1.734
_exptl_absorpt_correction_T_max  0.694997
_exptl_absorpt_correction_T_min  1.0
_exptl_absorpt_correction_type   'SADABS (Blessing 1995)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.945
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         8063
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0237
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0228P)^2^+3.4453P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0568
_reflns_number_gt                7767
_reflns_number_total             8063
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b202805k.txt
_cod_data_source_block           sad2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/adriana/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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '117-118' was changed to '117.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        3651(2)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7011679