Redetermination of bis[(acetato-<i>O</i>,<i>O</i>')bis(triphenylphosphine-<i>P</i>)silver(I)] monohydrate sesquiethanol solvate
Hanna, John V.; Ng, Seik Weng; Acta Crystallographica Section C 55 (1999) IUC9900031–; doi:10.1107/S0108270199099692

data_2008405
_publ_section_title
;
 Redetermination of
 bis[(acetato-<i>O</i>,<i>O</i>')bis(triphenylphosphine-<i>P</i>)silver(I)]
 monohydrate sesquiethanol solvate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900031
_journal_paper_doi               10.1107/S0108270199099692
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac
'2[Ag (C2 H3 O1) (C18 H15 P)2], 1.5C2 H6 O, H2 O'
_chemical_formula_moiety         '2C38 H33 Ag1 O2 P2, 1.5C2 H6 O, H2 O'
_chemical_formula_sum            'C79 H77 Ag2 O6.5 P4'
_chemical_formula_weight         1470.03
_chemical_name_systematic
;
 Bis[(acetato-O,O')bis(triphenylphosphine-P)silver(I)] monohydrate
 sesquiethanol solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.8450(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   44.3229(4)
_cell_length_b                   13.34130(10)
_cell_length_c                   25.34330(10)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.60
_cell_volume                     14416.71(19)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Siemens CCD area-detector'
_diffrn_measurement_method       'frames \w scan'
_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  0.028
_diffrn_reflns_av_sigmaI/netI    0.038
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            41898
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.684
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             6056
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.535
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     692
_refine_ls_number_reflns         16208
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.071
_refine_ls_R_factor_gt           0.043
_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^)+(0.0498P)^2^+14.5314P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.112
_reflns_number_gt                11458
_reflns_number_total             16208
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0103.cif
_cod_data_source_block           usm3
_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 
;
_cod_original_cell_volume        14416.7(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C79 H77 Ag2 O6.50 P4'
_cod_database_code               2008405