A new synthetic route to Lindqvist type clusters [(n-Bu4N)x][M′M5O19] [when x = 2, M′ = M = Mo or W; x = 3, M′ = Mo, M = W] from metal carbonyl precursors [(CO)5ML] [M = Mo, W; L= CO, C(OMe)(Me)]
Thakur, Arunabha; Chakraborty, Amarnath; Ramkumar, V.; Ghosh, Sundargopal; Dalton Transactions  (2009) 7552–7558; doi:10.1039/b908348k

data_7002179
_publ_section_title
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 A new synthetic route to Lindqvist type clusters
 [(n-Bu4N)x][M&#x2032;M5O19] [when x = 2, M&#x2032; = M = Mo or W; x =
 3, M&#x2032; = Mo, M = W] from metal carbonyl precursors [(CO)5ML] [M
 = Mo, W; L= CO, C(OMe)(Me)]
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_journal_issue                   36
_journal_name_full               'Dalton Transactions'
_journal_page_first              7552
_journal_page_last               7558
_journal_paper_doi               10.1039/b908348k
_journal_year                    2009
_chemical_formula_moiety         '3(C16 H36 N), O19 W6'
_chemical_formula_sum            'C48 H108 N3 O19 W6'
_chemical_formula_weight         2134.47
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.085(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.3874(18)
_cell_length_b                   18.5641(18)
_cell_length_c                   27.336(2)
_cell_measurement_reflns_used    8886
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.08
_cell_measurement_theta_min      2.35
_cell_volume                     13719.0(19)
_computing_cell_refinement       'APEX II,Bruker,2004'
_computing_data_collection       'APEX II,Bruker,2004'
_computing_data_reduction        SAINT,Bruker,2004
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Bruker Apex II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            87431
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    10.082
_exptl_absorpt_correction_T_max  0.2641
_exptl_absorpt_correction_T_min  0.2151
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    2.067
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Hexagonal
_exptl_crystal_F_000             8104
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.833
_refine_diff_density_min         -2.683
_refine_diff_density_rms         0.503
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     690
_refine_ls_number_reflns         16302
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0431P)^2^+26.7370P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0906
_reflns_number_gt                12821
_reflns_number_total             16302
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b908348k.txt
_cod_data_source_block           CIF_file_for_9
_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        13718.9(19)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7002179