Bis(alkylthioethyl)amine Complexes of Molybdenum
Downing, Stephen P.; Hanton, Martin J.; Slawin, Alexandra M. Z.; Tooze, Robert P.; Organometallics 28 (2009) 2417–; doi:10.1021/om9000346

data_4069115
_publ_section_title
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 Bis(alkylthioethyl)amine Complexes of Molybdenum
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_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              2417
_journal_paper_doi               10.1021/om9000346
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C19 H38 Cl Mo2 N2 O3 S4,(C16 Al F36 O4)2,Na'
_chemical_formula_sum            'C51 H38 Al2 Cl F72 Mo2 N2 Na O11 S4'
_chemical_formula_weight         2655.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.335(3)
_cell_length_b                   24.944(5)
_cell_length_c                   11.876(2)
_cell_measurement_reflns_used    10443
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5805
_cell_measurement_theta_min      2.0543
_cell_volume                     4839.0(15)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2004)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1390
_diffrn_reflns_av_sigmaI/netI    0.1725
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            31316
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.583
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.0100
_refine_diff_density_max         4.784
_refine_diff_density_min         -1.370
_refine_diff_density_rms         0.345
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.524
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         8844
_refine_ls_number_restraints     99
_refine_ls_restrained_S_all      1.638
_refine_ls_R_factor_all          0.2614
_refine_ls_R_factor_gt           0.1992
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4709
_refine_ls_wR_factor_ref         0.5096
_reflns_number_gt                4558
_reflns_number_total             8844
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om9000346_si_002.cif
_cod_data_source_block           4c
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4839.3(16)
_cod_original_sg_symbol_H-M      P2(1)2(1)2
_cod_database_code               4069115