A new 19-metal-atom cluster [(Me2PhP)10Au12Ag7(NO3)9] with a nearly staggered-staggered M5 ring configuration.
Nunokawa, Keiko; Ito, Mitsuhiro; Sunahara, Tetsuya; Onaka, Satoru; Ozeki, Tomoji; Chiba, Hirokazu; Funahashi, Yasuhiro; Masuda, Hideki; Yonezawa, Tetsu; Nishihara, Hiroshi; Nakamoto, Masami; Yamamoto, Mari; Dalton transactions (Cambridge, England : 2003)  (2005) 2726–2730; doi:10.1039/b503434e

data_7008488
_publ_section_title
;
 A new 19-metal-atom cluster [(Me2PhP)10Au12Ag7(NO3)9] with a nearly
 staggered-staggered M5 ring configuration.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2726
_journal_page_last               2730
_journal_paper_doi               10.1039/b503434e
_journal_year                    2005
_chemical_formula_sum            'C80 H111 Ag7 Au12 N9 O27.5 P10'
_chemical_formula_weight         5067.17
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2005-02-15
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 109.418(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.252(9)
_cell_length_b                   15.264(5)
_cell_length_c                   31.346(11)
_cell_measurement_reflns_used    29002
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     11395(7)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Sir97 (Altomare, 1999)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 14.49
_diffrn_measured_fraction_theta_full 0.9981
_diffrn_measured_fraction_theta_max 0.9981
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_sigmaI/netI    0.2452
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            112063
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    16.761
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4962
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.954
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             9204
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         5.649
_refine_diff_density_min         -3.818
_refine_diff_density_rms         0.521
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1195
_refine_ls_number_reflns         26075
_refine_ls_number_restraints     1763
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.2077
_refine_ls_R_factor_gt           0.1138
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0698P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2228
_refine_ls_wR_factor_ref         0.3046
_reflns_number_gt                11371
_reflns_number_total             26075
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            b503434e.txt
_cod_data_source_block           Ag7au12
_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        11386(7)
_cod_database_code               7008488