Silver Acetate‒Triphenylphosphine Complexes. Acetatobis(triphenylphosphine)silver(I) and its Sesquihydrate, and Bis[acetato(triphenylphosphine)silver(I)] Hydrate and its Hemihydrate
Ng, Seik Weng; Othman, A. Hamid; Acta Crystallographica Section C 53 (1997) 1396–1400; doi:10.1107/S0108270197006690

data_2006599
_publ_section_title
;
 Silver Acetate--Triphenylphosphine Complexes.
 Acetatobis(triphenylphosphine)silver(I) and its Sesquihydrate, and
 Bis[acetato(triphenylphosphine)silver(I)] Hydrate and its Hemihydrate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1396
_journal_page_last               1400
_journal_paper_doi               10.1107/S0108270197006690
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac
'[Ag~2~(C~2~H~3~O~2~)~2~(C~18~H~15~P)~2~].H~2~O'
_chemical_formula_moiety
'[(C~18~H~15~P)~2~(C~2~H~3~O~2~)~2~(H~2~O)Ag~2~]'
_chemical_formula_sum            'C40 H38 Ag2 O5 P2'
_chemical_formula_weight         876.38
_chemical_name_systematic
;
 Bis(acetatotriphenylphosphinesilver(I)] hydrate
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 103.960(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.8500(10)
_cell_length_b                   12.4271(6)
_cell_length_c                   19.935(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.5
_cell_volume                     3810.6(5)
_computing_cell_refinement       'CAD-4 VAX/PC'
_computing_data_collection       'CAD-4 VAX/PC (Enraf-Nonius, 1988)'
_computing_data_reduction        'Xtal3.0 (Hall & Stewart, 1990)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) in SHELXLTL/PC (Sheldrick, 1990b)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '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  0.0084
_diffrn_reflns_av_sigmaI/netI    0.0159
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6895
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.32
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.153
_exptl_absorpt_correction_T_max  0.473
_exptl_absorpt_correction_T_min  0.415
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Cube
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.65
_exptl_crystal_size_min          0.65
_refine_diff_density_max         1.060
_refine_diff_density_min         -0.478
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.138
_refine_ls_goodness_of_fit_obs   1.180
_refine_ls_hydrogen_treatment
;H atoms:
 riding model, U(H) = 1.5U~eq~(C); water H-atoms were placed at calculated
 positions with U = 0.1 \%A^2^.
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         6681
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_restrained_S_obs      1.180
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_obs          .0449
_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^)+(0.0673P)^2^+1.7144P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1178
_refine_ls_wR_factor_obs         .1107
_reflns_number_observed          5546
_reflns_number_total             6681
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            kh1148.cif
_cod_data_source_block           III
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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^)+(0.0673P)^2^+1.7144P] 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^)+(0.0673P)^2^+1.7144P] 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        3810.7(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C40 H38 O5 P2 Ag2'
_cod_database_code               2006599