Bis(acetylacetonato)tricarbonyl Tungsten(II): A Convenient Precursor to Chiral Bis(acac) Tungsten(II) Complexes
Jackson, Andrew B.; White, Peter S.; Templeton, Joseph L.; Inorganic Chemistry 45 (2006) 6205–6213; doi:10.1021/ic0600329

data_4332152
_publ_section_title
;
 Bis(acetylacetonato)tricarbonyl Tungsten(II):&#x00A0; A Convenient
 Precursor to Chiral Bis(acac) Tungsten(II) Complexes
;
_journal_issue                   16
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6205
_journal_page_last               6213
_journal_paper_doi               10.1021/ic0600329
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C19 H22 O5 W '
_chemical_formula_sum            'C19 H22 O5 W'
_chemical_formula_weight         514.22
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 106.649(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.4393(4)
_cell_length_b                   20.2238(10)
_cell_length_c                   11.1917(4)
_cell_measurement_reflns_used    1005
_cell_measurement_temperature    173
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      2.50
_cell_volume                     1830.06(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT/NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94 Version'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      173
_diffrn_measurement_device       'Bruker SMART 1K'
_diffrn_measurement_method       'Omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17909
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         0.00
_exptl_absorpt_coefficient_mu    6.35
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4253
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_description       block
_exptl_crystal_F_000             998.36
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_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.00
_refine_diff_density_min         -1.43
_refine_ls_extinction_coef       0.142(33)
_refine_ls_extinction_method     Larson
_refine_ls_goodness_of_fit_obs   1.31
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3627
_refine_ls_R_factor_all          0.044
_refine_ls_R_factor_obs          0.032
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     1/(\s^2^(F)+0.0003F^2^)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.141
_refine_ls_wR_factor_obs         0.039
_reflns_number_observed          3630
_reflns_number_total             4433
_reflns_observed_criterion       'Inet > 2.5\s(Inet)'
_cod_data_source_file            ic0600329sup3.cif
_cod_data_source_block           c05208
_cod_depositor_comments
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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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C19 H22 O5 W '
_cod_database_code               4332152