Iodotris(triphenylphosphine)silver(I), [Ag(PPh~3~)~3~I]
Hibbs, D. E.; Hursthouse, M. B.; Malik, K. M. A.; Beckett, M. A.; Jones, P. W.; Acta Crystallographica Section C 52 (1996) 884–887; doi:10.1107/S0108270195015228

data_2004769
_publ_section_title
;
 Iodotris(triphenylphosphine)silver(I), [Ag(PPh~3~)~3~I]
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              884
_journal_page_last               887
_journal_paper_doi               10.1107/S0108270195015228
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Ag I (C18 H15 P)3]'
_chemical_formula_moiety         C~54~H~45~AgIP~3~
_chemical_formula_sum            'C54 H45 Ag I P3'
_chemical_formula_weight         1021.58
_chemical_melting_point          446.6(5)
_chemical_name_systematic
;
Iodo-tris(triphenylphosphine)silver(I)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL-93
_cell_angle_alpha                90.00
_cell_angle_beta                 95.93(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.847(3)
_cell_length_b                   13.715(2)
_cell_length_c                   17.543(3)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      1.84
_cell_volume                     4510.4(13)
_computing_cell_refinement       'REFINE in MADNES'
_computing_data_collection       'MADNES (Pflugrath & Messerschmidt, 1989)'
_computing_data_reduction        'ABSMAD (Karaulov, 1992)'
_computing_molecular_graphics    'SNOOPI (Davies, 1983)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      140(2)
_diffrn_measurement_device       'Delft Instruments FAST area detector'
_diffrn_measurement_method
'Collection method: see Darr, Drake, Hursthouse & Malik (1993)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_sigmaI/netI    0.0659
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18304
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        'not measured'
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_number         'not measured'
_exptl_absorpt_coefficient_mu    1.274
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.236
_refine_diff_density_min         -0.806
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.011
_refine_ls_goodness_of_fit_obs   1.096
_refine_ls_hydrogen_treatment    'H atoms: riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         6910
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_restrained_S_obs      1.096
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_obs          0.0489
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0764P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1177
_refine_ls_wR_factor_obs         0.1160
_reflns_number_observed          5791
_reflns_number_total             6910
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1149.cif
_cod_data_source_block           s92
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '173-174\%C' was changed to
'446.6(5)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0764P)^2^] 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^)+(0.0764P)^2^]
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        4510.5(12)
_cod_original_sg_symbol_H-M      'P 21 /n'
_cod_database_code               2004769