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_7027231
_publ_contact_author
;
    Dr Gillian Reid
    Department 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         'C9 H12 Br O3 Re Se2 '
_chemical_formula_structural     '[ReBr(CO)~3~([8]aneSe~2~)]'
_chemical_formula_sum            'C9 H12 Br O3 Re Se2'
_chemical_formula_weight         592.22
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_date             'Tue Jan  5 15:36:41 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90.02(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.302(2)
_cell_length_b                   12.726(1)
_cell_length_c                   8.656(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    423.2
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      14.1
_cell_volume                     1355.1(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      423.2
_diffrn_measurement_device       AFC7S
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      -0.06505
_diffrn_orient_matrix_UB_12      0.04654
_diffrn_orient_matrix_UB_13      0.01092
_diffrn_orient_matrix_UB_21      0.02387
_diffrn_orient_matrix_UB_22      0.01958
_diffrn_orient_matrix_UB_23      0.10663
_diffrn_orient_matrix_UB_31      0.04251
_diffrn_orient_matrix_UB_32      0.06022
_diffrn_orient_matrix_UB_33      -0.04311
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1409
_diffrn_reflns_theta_max         25.00
_diffrn_standards_decay_%        0.67
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    17.321
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.641
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.903
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1072.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.10
_refine_diff_density_min         -1.42
_refine_ls_abs_structure_details 'correct configuration'
_refine_ls_abs_structure_Flack   0.0212(98)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.300
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1215
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0325
_refine_ls_shift/esd_max         0.0023
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0425
_reflns_number_observed          1215
_reflns_number_total             1409
_reflns_observed_criterion       2.00
_cod_data_source_file            809853ksup1.cif
_cod_data_source_block           mkdre1
_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_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C9 H12 Br O3 Re Se2 '
_cod_database_code               7027231