Pentacarbonyl{3-[(2<i>S</i>)-1-methylpyrrolidin-2-yl]pyridine}tungsten(0)
Onani, Martin O.; Lalancette, Roger A.; Muriithi, Naftali T.; Nyawade, Eunice A.; Kgarebe, Boitumelo V.; Acta Crystallographica Section E 66 (2010) m480–; doi:10.1107/S1600536810010974

data_2225522
_publ_section_title
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 Pentacarbonyl{3-[(2<i>S</i>)-1-methylpyrrolidin-2-yl]pyridine}tungsten(0)
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_journal_coeditor_code           EZ2203
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m480
_journal_paper_doi               10.1107/S1600536810010974
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[W (C10 H14 N2) (C O)5]'
_chemical_formula_moiety         'C15 H14 N2 O5 W'
_chemical_formula_sum            'C15 H14 N2 O5 W'
_chemical_formula_weight         486.13
_chemical_name_systematic
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Pentacarbonyl{3-[(2<i>S</i>)-1-methylpyrrolidin-2-yl]pyridine}tungsten(0)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 96.6360(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.63030(10)
_cell_length_b                   10.6720(2)
_cell_length_c                   11.6748(2)
_cell_measurement_reflns_used    6772
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.75
_cell_measurement_theta_min      3.81
_cell_volume                     820.56(2)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008b)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008b)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008b)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008b)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Bruker SMART CCD APEXII area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_av_sigmaI/netI    0.027
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6704
_diffrn_reflns_theta_full        66.79
_diffrn_reflns_theta_max         66.79
_diffrn_reflns_theta_min         3.81
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.289
_exptl_absorpt_correction_T_max  0.1847
_exptl_absorpt_correction_T_min  0.1190
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008a)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.968
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.53
_refine_ls_abs_structure_details 'Flack (1983), 1225 Friedel pairs'
_refine_ls_abs_structure_Flack   0.041(9)
_refine_ls_extinction_coef       0.00053(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2008b)'
_refine_ls_goodness_of_fit_ref   1.13
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2676
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.13
_refine_ls_R_factor_all          0.014
_refine_ls_R_factor_gt           0.014
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0071P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.033
_refine_ls_wR_factor_ref         0.033
_reflns_number_gt                2673
_reflns_number_total             2676
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ez2203.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2225522
_cod_database_fobs_code          2225522