Organometallic Selenolates. VII. (Benzylselenolato-<i>Se</i>)tricarbonyl(η^5^-cyclopentadienyl)molybdenum(II) and Bis[1,2(η^5^)-cyclopentadienyl]-di-μ-ethylselenolato-di-μ-selenido-dimolybdenum(IV)(<i>Mo</i>—<i>Mo</i>)
Thöne, Carsten; Jones, Peter G.; Laube, Jörg; Acta Crystallographica Section C 53 (1997) 1539–1542; doi:10.1107/S0108270197007592

data_2006673
_publ_section_title
;Organometallic Selenolates. VII.
 (Benzylselenolato-<i>Se</i>)tricarbonyl(\h^5^-cyclopentadienyl)molybdenum(II)
 and
 Bis[1,2(\h^5^)-cyclopentadienyl]-di-\m-ethylselenolato-di-\m-selenido-dimolybdenum(IV)(<i>Mo</i>---<i>Mo</i>)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1539
_journal_page_last               1542
_journal_paper_doi               10.1107/S0108270197007592
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Mo(CO)~3~(C~5~H~5~)(C~7~H~7~Se)]'
_chemical_formula_sum            'C15 H12 Mo O3 Se'
_chemical_formula_weight         415.15
_chemical_name_systematic
;
 Benzylselenolato(\h^5^-cyclopentadienyl)(tricarbonyl)molybdenum(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 95.819(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8918(10)
_cell_length_b                   11.6789(12)
_cell_length_c                   12.6536(12)
_cell_measurement_reflns_used    62
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      5.5
_cell_volume                     1454.3(3)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994b)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'XP (Siemens, 1994a)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \w-scans
_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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3851
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 247
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.407
_exptl_absorpt_correction_T_max  0.47
_exptl_absorpt_correction_T_min  0.31
_exptl_absorpt_correction_type   '\y scans (XEMP in XSCANS; Siemens, 1994b)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.896
_exptl_crystal_density_meas      ?
_exptl_crystal_description       tablet
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.325
_refine_ls_extinction_coef       0.0019(2)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.976
_refine_ls_goodness_of_fit_obs   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2553
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.976
_refine_ls_restrained_S_obs      1.036
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_obs          .0190
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0205P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0415
_refine_ls_wR_factor_obs         .0404
_reflns_number_observed          2177
_reflns_number_total             2553
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1338.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0205P)^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^)+(0.0205P)^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_sg_symbol_H-M      'P 21/c'
_cod_database_code               2006673