Tetra-μ-6-methylpyridin-2-olato-ditungsten toluene sesquisolvate
Chisholm, Malcolm H.; Gallucci, Judith C.; Hollandsworth, Carl B.; Acta Crystallographica Section E 61 (2005) m2503–m2504; doi:10.1107/S1600536805035397

data_2207538
_publ_section_title
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 Tetra-\m-6-methylpyridin-2-olato-ditungsten toluene sesquisolvate
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_journal_coeditor_code           HB6284
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2503
_journal_page_last               m2504
_journal_paper_doi               10.1107/S1600536805035397
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[W2 (C6 H6 N O)4], 1.5C7 H8'
_chemical_formula_moiety         'C24 H24 N4 O4 W2, 1.5C7 H8'
_chemical_formula_sum            'C34.5 H36 N4 O4 W2'
_chemical_formula_weight         938.37
_chemical_name_systematic
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Tetra-\m-6-methylpyridin-2-olato-ditungsten toluene sesquisolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 96.480(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.563(2)
_cell_length_b                   12.975(2)
_cell_length_c                   16.486(3)
_cell_measurement_reflns_used    6111
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.04
_cell_volume                     3307.7(9)
_computing_cell_refinement       'Please provide'
_computing_data_collection       'Please provide'
_computing_data_reduction        'Please provide'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.082
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            51699
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    6.993
_exptl_absorpt_correction_T_max  0.756
_exptl_absorpt_correction_T_min  0.553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1804
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.434
_refine_diff_density_min         -1.304
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         5840
_refine_ls_number_restraints     334
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0387P)^2^+6.3721P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0805
_reflns_number_gt                4480
_reflns_number_total             5840
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6284.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'YES' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (9 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'YES' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (9 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3307.8(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C34.50 H36 N4 O4 W2'
_cod_database_code               2207538
_cod_database_fobs_code          2207538