Tricarbonyl(chlorodiphenylstannyl){η^5^-[2-(dimethylamino)ethyl]cyclopentadienyl}molybdenum
Fischer, Paul J.; Krohn, Kristina M.; Young Jr, Victor G.; Acta Crystallographica Section E 65 (2009) m558–m559; doi:10.1107/S1600536809014329

data_2221798
_publ_section_title
Tricarbonyl(chlorodiphenylstannyl){\h^5^-[2-(dimethylamino)ethyl]cyclopentadienyl}molybdenum
_journal_coeditor_code           SI2168
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m558
_journal_page_last               m559
_journal_paper_doi               10.1107/S1600536809014329
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Mo Sn (C6 H5)2 Cl (C9 H14 N) (C O)3]'
_chemical_formula_moiety         'C24 H24 Cl Mo N O3 Sn'
_chemical_formula_sum            'C24 H24 Cl Mo N O3 Sn'
_chemical_formula_weight         624.52
_chemical_name_common
;
Tricarbonyl(chlorodiphenylstannyl){\h^5^-[2-
(dimethylamino)ethyl]cyclopentadienyl}molybdenum
;
_chemical_name_systematic
;
Tricarbonyl-1\k^3^<i>C</i>-chlorido-2\k<i>Cl</i>-diphenyl-2\k^2^<i>C</i>-
{1\h^5^-[2-(dimethylamino)ethyl]cyclopentadienyl}molybdenum(0)
tin(IV)(<i>Mo</i>---<i>Sn</i>)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.392(2)
_cell_angle_beta                 85.269(2)
_cell_angle_gamma                63.8560(10)
_cell_formula_units_Z            2
_cell_length_a                   8.8096(8)
_cell_length_b                   9.3458(8)
_cell_length_c                   16.1258(14)
_cell_measurement_reflns_used    2659
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.43
_cell_volume                     1187.29(18)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_sigmaI/netI    0.0642
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14425
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    1.718
_exptl_absorpt_correction_T_max  0.9345
_exptl_absorpt_correction_T_min  0.6734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.705
_refine_diff_density_min         -0.563
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         5431
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0315P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0827
_reflns_number_gt                4081
_reflns_number_total             5431
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            si2168.cif
_cod_data_source_block           I
_cod_database_code               2221798
_cod_database_fobs_code          2221798