The Final Member of an Isologous Series of Arenetricarbonyl Complexes: [W(η^6^-C~6~H~6~)(CO)~3~]
Oh, Jane M.; Geib, Steven J.; Cooper, N. John; Acta Crystallographica Section C 54 (1998) 581–583; doi:10.1107/S0108270197009955

data_2007227
_publ_section_title
;
 The Final Member of an Isologous Series of Arenetricarbonyl Complexes:
 [W(\h^6^-C~6~H~6~)(CO)~3~]
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              581
_journal_page_last               583
_journal_paper_doi               10.1107/S0108270197009955
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[W (C6 H6) (C1 O1)3]'
_chemical_formula_moiety         'C9 H6 O3 W'
_chemical_formula_sum            'C9 H6 O3 W'
_chemical_formula_weight         345.99
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.23(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.1119(12)
_cell_length_b                   11.047(2)
_cell_length_c                   6.7488(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    208(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     446.94(15)
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1994)'
_diffrn_ambient_temperature      208(2)
_diffrn_measurement_device       'Siemens P3'
_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  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1479
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    12.890
_exptl_absorpt_correction_T_max  0.5586
_exptl_absorpt_correction_T_min  0.0960
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.14
_refine_diff_density_max         '1.995 (0.73\%A from W)'
_refine_diff_density_min         -1.665
_refine_ls_extinction_coef       0.0018(10)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.259
_refine_ls_goodness_of_fit_obs   1.262
_refine_ls_hydrogen_treatment
'refall [C-H distances range from 0.82(9) to 1.07(4)\%A'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     77
_refine_ls_number_reflns         1367
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.267
_refine_ls_restrained_S_obs      1.262
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0257
_refine_ls_shift/esd_max         -0.099
_refine_ls_shift/esd_mean        0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0454P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0738
_refine_ls_wR_factor_obs         .0713
_reflns_number_observed          1292
_reflns_number_total             1368
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fr1065.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0454P)^2^] 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^)+(0.0454P)^2^]
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        446.9(2)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2007227