(η6-Arene)ruthenium oxomolybdenum and oxotungsten clusters. Stereochemical non-rigidity of [{Ru(η6-p-MeC6H4Pri)}4Mo4O16] and crystal structure of [{Ru(η6-p-MeC6H4Pri)}4W2O10]
Artero, Vincent; Proust, Anna; Herson, Patrick; Thouvenot, René; Gouzerh, Pierre; Chemical Communications  (2000) 883–; doi:10.1039/b000782j

data_7110870
_publ_contact_author
;
Dr Anna Proust
Laboratoire de Chimie Inorganique et Materiaux Moleculaires
Universite Pierre et Marie Curie, 4 place Jussieu 75252 Paris Cedex 05
;
_publ_section_title
;
 (\h6-Arene)ruthenium oxomolybdenum and oxotungsten clusters.
 Stereochemical non-rigidity of [{Ru(\h6-p-MeC6H4Pri)}4Mo4O16] and crystal
 structure of [{Ru(\h6-p-MeC6H4Pri)}4W2O10]
;
_journal_issue                   10
_journal_name_full               'Chemical Communications'
_journal_page_first              883
_journal_paper_doi               10.1039/b000782j
_journal_year                    2000
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C40 H56  O10 Ru4 W2 ,3 (H2 O1) '
_chemical_formula_sum            'C40 H62 O13 Ru4 W2'
_chemical_formula_weight         1522.90
_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
_audit_creation_date             99-12-18
_audit_creation_method           CRYSTALS
_cell_angle_alpha                114.01(4)
_cell_angle_beta                 91.01(4)
_cell_angle_gamma                112.79(4)
_cell_formula_units_Z            2
_cell_length_a                   13.857(7)
_cell_length_b                   13.898(8)
_cell_length_c                   14.232(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      14.3
_cell_measurement_theta_min      14
_cell_volume                     2258(2)
_computing_cell_refinement       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_reduction
;
RC93 (Watkin, D.J., Prout, C.K., Lilley, P.M.deQ. 1994)
;
_computing_molecular_graphics
;
 CAMERON (Watkin, Prout & Pearce,  1996)
;
_computing_publication_material
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_refinement
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_diffrn_ambient_temperature      295
_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  0.08
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8300
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1
_diffrn_standards_decay_%        18.94
_diffrn_standards_interval_time  1h
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    6.53
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.45
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '\y scan'
_exptl_crystal_colour            ' red '
_exptl_crystal_density_diffrn    2.24
_exptl_crystal_description       ' stick '
_exptl_crystal_F_000             1431.01
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         4.27
_refine_diff_density_min         -3.35
_refine_ls_extinction_coef       41.940
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_obs   1.1315
_refine_ls_hydrogen_treatment
;
 H atoms placed geometrically after each cycle
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         5326
_refine_ls_R_factor_obs          0.0562
_refine_ls_shift/esd_max         0.125097
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;
 Chebychev polynomial (Carruthers & Watkin, 1979)
;
_refine_ls_wR_factor_obs         0.0654
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              15
_reflns_limit_k_min              -16
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_observed          5326
_reflns_number_total             7942
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            b000782jsup1.cif
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value ' 295 K ' was changed to '295'
- the value should be numeric and without a unit
designator.

'_diffrn_ambient_temperature' value ' 295 K ' was
changed to '295' - the value should be numeric and without a unit
designator.

'_symmetry_cell_setting' value 'Triclinic ' changed to
'triclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'EMPIRICAL'
changed to 'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

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        2257(3)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C40 H62 O13 Ru4 W2 '
_cod_database_code               7110870