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_2006674
_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~2~(C~5~H~5~)~2~(C~2~H~5~Se)~2~(Se)~2~]'
_chemical_formula_sum            'C14 H20 Mo2 Se4'
_chemical_formula_weight         696.02
_chemical_name_systematic
;
 Bis[(\h^5^-cyclopentadienyl)(\m-selenido)(\m-ethylselenolato)]-
 dimolybdenum(IV)(Mo=Mo)
;
_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                 99.092(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.4036(15)
_cell_length_b                   15.376(3)
_cell_length_c                   6.9712(12)
_cell_measurement_reflns_used    62
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      5
_cell_volume                     889.5(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  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3101
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.24
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 247
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.582
_exptl_absorpt_correction_T_max  0.317
_exptl_absorpt_correction_T_min  0.127
_exptl_absorpt_correction_type   '\y scans (XEMP in XSCANS; Siemens, 1994b)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.599
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.619
_refine_ls_extinction_coef       0.0146(6)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.093
_refine_ls_goodness_of_fit_obs   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         1554
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_restrained_S_obs      1.102
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_obs          .0192
_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^)+(0.0202P)^2^+0.1393P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0470
_refine_ls_wR_factor_obs         .0461
_reflns_number_observed          1497
_reflns_number_total             1555
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1338.cif
_cod_data_source_block           2
_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 (10 times).

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^)+(0.0202P)^2^+0.1393P] 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^)+(0.0202P)^2^+0.1393P] 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               2006674