Unexpected Formation of the Novel Pentanuclear Heterodimetallic Metallamacrocycle {p-[(CO)3MoC5H4C(O)]2C6H4}Ph4Sn3S3
Tang, Liang-Fu; Chai, Jian-Fang; Wang, Zhi-Hong; Jia, Wen-Li; Wang, Ji-Tao; Organometallics 21 (2002) 3675–; doi:10.1021/om0203274

data_4076945
_publ_section_title
;
 Unexpected Formation of the Novel Pentanuclear Heterodimetallic
 Metallamacrocycle {p-[(CO)3MoC5H4C(O)]2C6H4}Ph4Sn3S3
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              3675
_journal_paper_doi               10.1021/om0203274
_journal_volume                  21
_journal_year                    2002
_chemical_formula_sum            'C49.5 H36 Cl3 Mo2 N0 O8.5 S3 Sn3'
_chemical_formula_weight         1517.26
_chemical_name_systematic
; 
 ? 
;
_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                84.342(6)
_cell_angle_beta                 71.524(5)
_cell_angle_gamma                64.114(5)
_cell_formula_units_Z            2
_cell_length_a                   12.800(4)
_cell_length_b                   14.624(5)
_cell_length_c                   17.632(6)
_cell_measurement_temperature    293(2)
_cell_volume                     2813.2(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0750
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11739
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    2.049
_exptl_absorpt_correction_T_max  0.6847
_exptl_absorpt_correction_T_min  0.5784
_exptl_absorpt_correction_type   MULTI-SCNA
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1468
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.852
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         9867
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0982
_reflns_number_gt                6112
_reflns_number_total             9867
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0203274.cif
_cod_data_source_block
;
;
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        2813.3(16)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C49.50 H36 Cl3 Mo2 N0 O8.50 S3 Sn3'
_cod_database_code               4076945