Isolation of Tetranuclear Organoantimony Oxo Clusters and Hexa-decanuclear Polyoxostibonates
Jami, Ananda Kumar; Prabhu, M. Santhana Raj; Baskar, Viswanathan; Organometallics 29 (2010) 1137–; doi:10.1021/om900942q

data_4083383
_publ_section_title
;
 Isolation of Tetranuclear Organoantimony Oxo Clusters and
 Hexa-decanuclear Polyoxostibonates
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1137
_journal_paper_doi               10.1021/om900942q
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C126 H120 Br16 N12 O42 Sb16'
_chemical_formula_sum            'C126 H120 Br16 N12 O42 Sb16'
_chemical_formula_weight         5700.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.415(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.548(2)
_cell_length_b                   19.193(3)
_cell_length_c                   24.981(3)
_cell_measurement_reflns_used    8601
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.91
_cell_measurement_theta_min      2.29
_cell_volume                     8437.6(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      100(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  0.1291
_diffrn_reflns_av_sigmaI/netI    0.1019
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            79363
_diffrn_reflns_theta_full        25.14
_diffrn_reflns_theta_max         25.14
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    6.377
_exptl_absorpt_correction_T_max  0.4285
_exptl_absorpt_correction_T_min  0.2073
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   brukersadbas
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5344
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         4.001
_refine_diff_density_min         -2.317
_refine_diff_density_rms         0.320
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     951
_refine_ls_number_reflns         14952
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1349
_refine_ls_R_factor_gt           0.0625
_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^)+(0.0854P)^2^+199.7760P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1541
_refine_ls_wR_factor_ref         0.2012
_reflns_number_gt                8891
_reflns_number_total             14952
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900942q_si_002.cif
_cod_data_source_block           COMPOUND_6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        8437.4(19)
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               4083383