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_7027230
_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        'CHCl~3~/hexane solution at -18oC'
_chemical_formula_moiety         'C9 H12 Br Mn O3 Se2 '
_chemical_formula_structural     '[MnCl(CO)~3~([8]aneSe~2~)]'
_chemical_formula_sum            'C9 H12 Br Mn O3 Se2'
_chemical_formula_weight         460.95
_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 14:57:50 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                   12.274(1)
_cell_length_b                   12.684(1)
_cell_length_c                   8.611(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    423.2
_cell_measurement_theta_max      42.0
_cell_measurement_theta_min      36.3
_cell_volume                     1340.6(2)
_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      0.02949
_diffrn_orient_matrix_UB_12      -0.04434
_diffrn_orient_matrix_UB_13      0.08633
_diffrn_orient_matrix_UB_21      -0.01618
_diffrn_orient_matrix_UB_22      -0.06510
_diffrn_orient_matrix_UB_23      -0.06131
_diffrn_orient_matrix_UB_31      0.07420
_diffrn_orient_matrix_UB_32      0.00342
_diffrn_orient_matrix_UB_33      -0.04768
_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            1392
_diffrn_reflns_theta_max         24.98
_diffrn_standards_decay_%        -0.83
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.266
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.887
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.284
_exptl_crystal_density_meas      ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             872.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.38
_refine_ls_abs_structure_details 'correct configuration'
_refine_ls_abs_structure_Flack   -0.0460(69)
_refine_ls_extinction_coef       -
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.461
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1231
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0210
_refine_ls_shift/esd_max         0.0470
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0223
_reflns_number_observed          1231
_reflns_number_total             1392
_reflns_observed_criterion       2.00
_cod_data_source_file            809853ksup1.cif
_cod_data_source_block           mkdmn2
_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 Mn O3 Se2 '
_cod_database_code               7027230