(η^5^-Cyclopentadienyl)(<i>N</i>,<i>N</i>-dimethyldithiocarbamato-κ^2^<i>S</i>,<i>S</i>')[η^4^-tetrakis(trifluoromethyl)cyclobutadienyl]molybdenum(IV)
Davidson, Jack L.; Jarvie, Alice; Muir, Kenneth W.; Acta Crystallographica Section C 61 (2005) m209–m210; doi:10.1107/S0108270105006086

data_2014833
_publ_section_title
(\h^5^-Cyclopentadienyl)(<i>N</i>,<i>N</i>-dimethyldithiocarbamato-\k^2^<i>S</i>,<i>S</i>')[\h^4^-tetrakis(trifluoromethyl)cyclobutadienyl]molybdenum(IV)
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m209
_journal_page_last               m210
_journal_paper_doi               10.1107/S0108270105006086
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Mo (C8 F12) (C5 H5) (C3 H6 N S2)]'
_chemical_formula_moiety         'C16 H11 F12 Mo1 N1 S2'
_chemical_formula_sum            'C16 H11 F12 Mo N S2'
_chemical_formula_weight         605.32
_chemical_name_systematic
;
(\h^5^-Cyclopentadienyl)(N,N-dimethyldithiocarbamato-\k^2^S,S')(\h^4^-
tetrakis(trifluoromethyl)cyclobutadienyl)molybdenum(IV)
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.280(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.9180(10)
_cell_length_b                   12.1850(10)
_cell_length_c                   9.809(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      14.6
_cell_measurement_theta_min      8.9
_cell_volume                     1023.2(3)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1984)'
_computing_data_reduction        'GX (Mallinson & Muir, 1985)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    GX
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'non-profiled \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5153
_diffrn_reflns_theta_full        29.98
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.956
_exptl_absorpt_correction_T_max  0.800
_exptl_absorpt_correction_T_min  0.730
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
Shape of crystal defined by six pairs of parallel faces.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.965
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.35
_refine_ls_extinction_coef       0.0188(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         3025
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0241
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.018P)^2^+0.018P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0691
_reflns_number_gt                2761
_reflns_number_total             3025
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1377.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2014833
_cod_database_fobs_code          2014833