Crystal structure of bis(triphenylphosphine)-(acetato-O,O')silver(I) — hydrate — methanol (2:1:1), [Ag(PPh3)2(CH3COO)]2 · H2O · CH3OH
Kai-Jun Mu; Rong Wang; Ke-Yi Hu; Li-Na Cui; Hao Liu; Qiong-Hua Jin; Cun-Lin Zhang; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 645–; doi:

data_8102851
_publ_section_title
;
 Crystal structure of bis(triphenylphosphine)-(acetato-O,O')silver(I)
 --- hydrate --- methanol (2:1:1), [Ag(PPh3)2(CH3COO)]2 &#x00B7; H2O
 &#x00B7; CH3OH
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              645
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C38 H33 Ag O2 P2, 0.5(C H4 O), 0.5(H2 O)'
_chemical_formula_sum            'C38.5 H36 Ag O3 P2'
_chemical_formula_weight         716.48
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.449(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   44.2681(15)
_cell_length_b                   13.2848(5)
_cell_length_c                   24.9524(9)
_cell_measurement_temperature    296(2)
_cell_volume                     14144.1(9)
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 '
_computing_structure_solution    'SHELXS-97 '
_diffrn_ambient_temperature      296.0
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'MO K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_sigmaI/netI    0.0839
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            52160
_diffrn_reflns_theta_full        27.89
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         2.24
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.695
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5888
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     812
_refine_ls_number_reflns         16529
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.341
_refine_ls_R_factor_all          0.1335
_refine_ls_R_factor_gt           0.0669
_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^)+(0.0453P)^2^+24.6170P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1430
_reflns_number_gt                8979
_reflns_number_total             16529
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3187.cff
_cod_data_source_block           081128_0M
_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 1555 2011-01-17 13:19:09Z saulius 

2017-03-10
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C77 H72 Ag2 O6 P4'
_cod_original_formula_weight         1432.97
_cod_original_formula_moiety         '2(C38 H33 Ag O2 P2), C H4 O, H2 O'
_cod_original_formula_units_Z            8
_cod_database_code               8102851