Synthesis, spectroscopic and structural studies on transition metal carbonyl complexes of cyclic di- and tetra-selenoether ligands
Davies, Maxwell K.; Durrant, Marcus C.; Levason, William; Reid, Gillian; Richards, Raymond L.; Journal of the Chemical Society, Dalton Transactions  (1999) 1077–; doi:10.1039/a809853k

data_7027232
_publ_contact_author
;
    Dr Gillian Reid
    Departmnet of Chemistry
    University of Southampton
    Highfield
    Southampton
    SO17 1BJ
;
_publ_section_title
;
 Synthesis, spectroscopic and structural studies on transition metal
 carbonyl complexes of cyclic di- and tetra-selenoether ligands
;
_journal_issue                   7
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1077
_journal_paper_doi               10.1039/a809853k
_journal_year                    1999
_chemical_compound_source        'cooling a CHCl~3~/hexane mixture'
_chemical_formula_moiety         'C10 H12 O4 Se2 W '
_chemical_formula_structural     '[W(CO)~4~([8]aneSe~2~)]'
_chemical_formula_sum            'C10 H12 O4 Se2 W'
_chemical_formula_weight         537.97
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_date             'Tue Jan  5 17:04:31 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.861(2)
_cell_length_b                   9.978(1)
_cell_length_c                   10.715(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      26.8
_cell_measurement_theta_min      20.5
_cell_volume                     1375.0(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    'DIRDIF92 (PATTY)'
_diffrn_ambient_temperature      150.0
_diffrn_measurement_device       AFC7S
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      0.06459
_diffrn_orient_matrix_UB_12      0.04341
_diffrn_orient_matrix_UB_13      0.03263
_diffrn_orient_matrix_UB_21      0.01936
_diffrn_orient_matrix_UB_22      -0.08527
_diffrn_orient_matrix_UB_23      0.04317
_diffrn_orient_matrix_UB_31      0.03871
_diffrn_orient_matrix_UB_32      -0.02980
_diffrn_orient_matrix_UB_33      -0.07604
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1421
_diffrn_reflns_theta_max         24.99
_diffrn_standards_decay_%        -1.58
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    13.705
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.328
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.599
_exptl_crystal_density_meas      ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             984.00
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_refine_diff_density_max         1.04
_refine_diff_density_min         -1.83
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.976
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         956
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0352
_refine_ls_shift/esd_max         0.0012
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0398
_reflns_number_observed          956
_reflns_number_total             1421
_reflns_observed_criterion       2.00
_cod_data_source_file            809853ksup1.cif
_cod_data_source_block           mkdw
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1375.0(3)
_cod_original_sg_symbol_H-M      'P n m a    '
_cod_original_formula_sum        'C10 H12 O4 Se2 W '
_cod_database_code               7027232