Di-μ~3~-oxido-di-μ~2~-oxido-tetraoxidobis(1,1,2,2-tetramethylethylenedicyclopentadienyl)dimolybdenum(IV)dimolybdenum(VI) hexahydrate
Ahmed, Takiya J.; Zakharov, Lev N.; Tyler, David R.; Acta Crystallographica Section E 64 (2008) m1370–m1371; doi:10.1107/S1600536808031668

data_2219861
_publ_section_title
;Di-\m~3~-oxido-di-\m~2~-oxido-tetraoxidobis(1,1,2,2-tetramethylethylenedicyclopentadienyl)dimolybdenum(IV)dimolybdenum(VI)
 hexahydrate
;
_journal_coeditor_code           HB2806
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1370
_journal_page_last               m1371
_journal_paper_doi               10.1107/S1600536808031668
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Mo4 (C16 H20)2 O8], 6H2 O'
_chemical_formula_moiety         'C32 H40 Mo4 O8, 6(H2 O)'
_chemical_formula_sum            'C32 H52 Mo4 O14'
_chemical_formula_weight         1044.50
_chemical_name_systematic
;
Di-\m~3~-oxido-di-\m~2~-oxido-tetraoxidobis(1,1,2,2-\
tetramethylethylenedicyclopentadienyl)dimolybdenum(IV)dimolybdenum(VI)
hexahydrate
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXLTL 6.10'
_cell_angle_alpha                93.3650(10)
_cell_angle_beta                 98.6040(10)
_cell_angle_gamma                103.1750(10)
_cell_formula_units_Z            1
_cell_length_a                   7.4106(7)
_cell_length_b                   9.3518(8)
_cell_length_c                   13.5735(12)
_cell_measurement_reflns_used    6153
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.59
_cell_volume                     901.39(14)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0136
_diffrn_reflns_av_sigmaI/netI    0.0177
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10175
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    1.426
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.924
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'cut block'
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.414
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3916
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0211
_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^)+(0.0277P)^2^+0.6752P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0521
_refine_ls_wR_factor_ref         0.0538
_reflns_number_gt                3621
_reflns_number_total             3916
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2806.cif
_cod_data_source_block           I
_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:

'_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2219861
_cod_database_fobs_code          2219861