Dimetallagermanes of molybdenum and tungsten: synthesis, structure and reactions
Filippou, Alexander C.; Winter, Johannes G.; Kociok-Köhn, Gabriele; Hinz, Isolde; Journal of the Chemical Society, Dalton Transactions  (1998) 2029–; doi:10.1039/a801380b

data_7027907
_publ_contact_author
;
    Alexander C. Filippou
    Institut f\"ur Anorganische und Allgemeine Chemie der
    Humboldt Universit\"at zu Berlin
    Hessische Strasse 1-2
    10115 Berlin
    Bundesrepublik Deutschland
;
_publ_section_title
;
 Dimetallagermanes of molybdenum and tungsten: synthesis, structure and
 reactions&#x200A;
;
_journal_issue                   12
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2029
_journal_paper_doi               10.1039/a801380b
_journal_year                    1998
_chemical_formula_moiety         'C16 H10 Cl2 Ge Mo2 O6'
_chemical_formula_structural     '((C5 H5) Mo (C O)3)2 Ge Cl2'
_chemical_formula_sum            'C16 H10 Cl2 Ge Mo2 O6'
_chemical_formula_weight         633.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
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_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.295(2)
_cell_length_b                   14.832(3)
_cell_length_c                   23.680(6)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.3
_cell_measurement_theta_min      2.4
_cell_volume                     3967.0(15)
_computing_cell_refinement       'IPDS (STOE, 1996)'
_computing_data_collection       'IPDS (STOE, 1996)'
_computing_data_reduction        'IPDS (Software 2.65, 1996)'
_computing_molecular_graphics
;
 L.Zsolnai, H.Pritzkow, ZORTEP, ORTEP program for PC,Universit\"at 
 Heidelberg 1994
;
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measurement_device       'Stoe IPDS'
_diffrn_measurement_method       \f-rotation
_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  0.0793
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_diffrn_reflns_limit_h_min       0
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_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_theta_max         26.25
_diffrn_reflns_theta_min         2.42
_diffrn_standards_number         200
_exptl_absorpt_coefficient_mu    2.892
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.122
_exptl_crystal_description       'irregular shape'
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_exptl_crystal_size_min          0.30
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_refine_diff_density_min         -0.720
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_refine_ls_extinction_coef       0.00154(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_restrained_S_obs      1.023
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_refine_ls_R_factor_obs          0.0367
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0520P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1188
_refine_ls_wR_factor_obs         0.0855
_reflns_number_observed          3042
_reflns_number_total             3968
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            B801380sup1.cif
_cod_data_source_block           hansi16
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0520P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0520P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3967.1(14)
_cod_database_code               7027907