(Trifluoroacetato-<i>O</i>,<i>O</i>')bis(triphenylphosphine-<i>P</i>)silver(I)
Ng, Seik Weng; Acta Crystallographica Section C 54 (1998) 743–744; doi:10.1107/S0108270198000304

data_2007395
_publ_section_title
(Trifluoroacetato-<i>O</i>,<i>O</i>')bis(triphenylphosphine-<i>P</i>)silver(I)
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              743
_journal_page_last               744
_journal_paper_doi               10.1107/S0108270198000304
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Ag (C2 F3 O2) (C18 H15 P)2]'
_chemical_formula_moiety         'C38 H30 Ag F3 O2 P2 '
_chemical_formula_structural     '[(C~18~H~15~P)~2~(C~2~O~2~F~3~)Ag]'
_chemical_formula_sum            'C38 H30 Ag F3 O2 P2'
_chemical_formula_weight         745.43
_chemical_name_systematic
;
 O,O'-trifluoroacetatobis(triphenylphosphine)silver(I)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.964(3)
_cell_length_b                   18.972(4)
_cell_length_c                   21.063(3)
_cell_measurement_reflns_used    300
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      1.5
_cell_volume                     6779(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Sheldrick, 1994)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measurement_device       'Siemens CCD'
_diffrn_measurement_method       hemisphere
_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  0.035
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            40260
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        None
_exptl_absorpt_coefficient_mu    0.738
_exptl_absorpt_correction_T_max  0.863
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_type   'empirical (Sheldrick, 1995)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.623
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.334
_refine_ls_goodness_of_fit_obs   1.380
_refine_ls_hydrogen_treatment    'H atoms: riding model, U(H) = 1.5U~eq~(C)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         8316
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.337
_refine_ls_restrained_S_obs      1.384
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_obs          .066
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0306P)^2^+9.3434P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.133
_refine_ls_wR_factor_obs         .1275
_reflns_number_observed          7192
_reflns_number_total             8316
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ta1203.cif
_cod_data_source_block           kl004
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'Not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0306P)^2^+9.3434P] 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^)+(0.0306P)^2^+9.3434P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C38 H30 Ag F3 O2 P2 '
_cod_database_code               2007395