Synthesis of asymmetric heterotrimetallic gold clusters containing Mo, W, and Mn
Wang, Mei; Miguel, Daniel; López, Eva M.; Pérez, Julio; Riera, Víctor; Bois, Claudette; Jeannin, Yves; Dalton Transactions  (2003) 961–; doi:10.1039/b209842c

data_7012306
_publ_section_title
;
 Synthesis of asymmetric heterotrimetallic gold clusters containing Mo,
 W, and Mn
;
_journal_issue                   5
_journal_name_full               'Dalton Transactions'
_journal_page_first              961
_journal_paper_doi               10.1039/b209842c
_journal_year                    2003
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C45 H53 Au1 W1 Mo1 P2 S2 O5 '
_chemical_formula_sum            'C45 H53 Au Mo O5 P2 S2 W'
_chemical_formula_weight         1267.72
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                92.61(9)
_cell_angle_beta                 111.38(9)
_cell_angle_gamma                91.13(8)
_cell_formula_units_Z            2.00
_cell_length_a                   12.213(2)
_cell_length_b                   12.867(3)
_cell_length_c                   15.503(4)
_cell_measurement_reflns_used    2
_cell_measurement_temperature    293
_cell_measurement_theta_max      13
_cell_measurement_theta_min      12
_cell_volume                     2264.5(17)
_diffrn_ambient_temperature      293
_diffrn_measurement_device       '  Enraf-nonius CAD4 '
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5832
_diffrn_reflns_theta_max         22.00
_diffrn_reflns_theta_min         1.00
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  3600
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    6.28
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6667
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_colour            ' brown '
_exptl_crystal_density_diffrn    1.87
_exptl_crystal_description       ' parallelepiped '
_exptl_crystal_F_000             1224.83
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.45
_refine_diff_density_min         -1.57
_refine_ls_abs_structure_details ' from Flack enantiopole 0.000'
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_all   1.4752
_refine_ls_goodness_of_fit_obs   1.4752
_refine_ls_hydrogen_treatment
;
H atoms placed geometrically after each cycle
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         2911
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_obs          0.0522
_refine_ls_shift/esd_max         0.008036
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;
Chebychev polynomial (Carruthers & Watkin, 1979)
;
_refine_ls_wR_factor_all         0.0595
_refine_ls_wR_factor_obs         0.0595
_reflns_limit_h_max              11
_reflns_limit_h_min              -12
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_observed          2911
_reflns_number_total             5311
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            b209842c.txt
_cod_data_source_block           Compound_6c_(wm182)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'triclinic ' changed to 'triclinic'
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:

'_atom_sites_solution_primary' value 'Direct_Methods' was changed to
'direct'.

'_atom_sites_solution_hydrogens' value 'Geometric' was changed to
'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        2264.37
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C45 H53 Au1 W1 Mo1 P2 S2 O5 '
_cod_database_code               7012306