Tetracarbonyl(η^2:2^-1,5-cyclooctadiene)molybdenum(0)
Ülkü, D.; Tahir, M. N.; Özkar, S.; Acta Crystallographica Section C 53 (1997) 185–187; doi:10.1107/S0108270196012723

data_2005906
_publ_section_title
;
 Tetracarbonyl(\h^2:2^-1,5-cyclooctadiene)molybdenum(0)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              185
_journal_page_last               187
_journal_paper_doi               10.1107/S0108270196012723
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Mo (C O)4 (C8 H12)]'
_chemical_formula_moiety         'C12 H12 O4 Mo'
_chemical_formula_sum            'C12 H12 Mo O4'
_chemical_formula_weight         316.167
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   12.3560(11)
_cell_length_b                   13.6240(12)
_cell_length_c                   14.7050(15)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    295
_cell_measurement_theta_max      18.2
_cell_measurement_theta_min      9.9
_cell_volume                     2475.4(4)
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1993)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'MolEN version of ORTEPII (Johnson, 1976)'
_computing_publication_material  MolEN
_computing_structure_refinement  'LSFM MolEN'
_computing_structure_solution    'SIMPEL MolEN'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2092
_diffrn_reflns_theta_max         26.0
_diffrn_standards_decay_%        -0.26
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.03
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_type   'empirical via \y scans (MolEN; Fair, 1990)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.291
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.74
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1350
_refine_ls_R_factor_obs          0.029
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;
weighting:
 if F >= 90.55, w = 90.55/F^2^, otherwise
 w = 1, or 0 if F^2^ < 3\s(F^2^)
;
_refine_ls_wR_factor_obs         0.034
_reflns_number_observed          1350
_reflns_number_total             2018
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ab1394.cif
_cod_data_source_block           ozkmo
_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        2475.4(3)
_cod_original_formula_sum        'C12 H12 O4 Mo'
_cod_database_code               2005906