Dimolybdenum−Tin Derivatives of the Unsaturated Hydride [Mo2(η5-C5H5)2(μ-H)(μ-PCy2)(CO)2] and HSnR3(R = Ph, Bu): Bridging versus Terminal Coordination of the Triorganostannyl Group
Alvarez, M. Angeles; García, M. Esther; Ramos, Alberto; Ruiz, Miguel A.; Organometallics 25 (2006) 5374–; doi:10.1021/om060495m

data_4074265
_publ_section_title
;
 Dimolybdenum&#x2212;Tin Derivatives of the Unsaturated Hydride
 [Mo2(\h5-C5H5)2(\m-H)(\m-PCy2)(CO)2] and HSnR3(R = Ph, Bu):&#x00A0;
 Bridging versus Terminal Coordination of the Triorganostannyl Group
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_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              5374
_journal_paper_doi               10.1021/om060495m
_journal_volume                  25
_journal_year                    2006
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C44 H47 Mo2 O4 P1 Sn1'
_chemical_formula_sum            'C44 H47 Mo2 O4 P Sn'
_chemical_formula_weight         981.36
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2006-05-15T18:51:38-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 97.054(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7278(19)
_cell_length_b                   14.627(2)
_cell_length_c                   22.860(4)
_cell_measurement_reflns_used    859
_cell_measurement_temperature    120.0(1)
_cell_measurement_theta_max      23.755
_cell_measurement_theta_min      2.235
_cell_measurement_wavelength     0.71073
_cell_volume                     3891.8(11)
_computing_cell_refinement       'SAINT+ (Bruker AXS)'
_computing_data_collection       'SMART (Bruker AXS)'
_computing_data_reduction        'SAINT+ (Bruker AXS)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF 99 (Beurkens et al, 1999)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Smart-CCD-1000 BRUKER'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1317
_diffrn_reflns_av_unetI/netI     0.134
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            36644
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    1.355
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.683222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER Sadabs'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.168
_refine_diff_density_min         -1.566
_refine_diff_density_rms         0.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         9791
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1584
_refine_ls_R_factor_gt           0.0608
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0230P)^2^+65.2232P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1581
_reflns_number_gt                5056
_reflns_number_total             9791
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060495msi20060605_085803.cif
_cod_data_source_block           compound5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_diffrn_radiation_monochromador' tag replaced with
'_diffrn_radiation_monochromator'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
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_cod_database_code               4074265