Antimony Tartrate Transition-Metal-Oxo Chiral Clusters
Qiang Gao; Xiqu Wang; Joshua Tapp; Angela Moeller; Allan J. Jacobson; Inorganic Chemistry 52 (2013) 6610–6616; doi:10.1021/ic4006345

data_4335108
_publ_section_title
;
 Antimony Tartrate Transition-Metal-Oxo Chiral Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6610
_journal_page_last               6616
_journal_paper_doi               10.1021/ic4006345
_journal_volume                  52
_journal_year                    2013
_chemical_absolute_configuration rm
_chemical_formula_sum            'C24 H54 Mn5 O65 Sb6 V4'
_chemical_formula_weight         2591.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 103.0250(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.0553(6)
_cell_length_b                   23.8161(14)
_cell_length_c                   14.3948(9)
_cell_measurement_reflns_used    3843
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.9821
_cell_measurement_theta_min      2.2436
_cell_volume                     3358.5(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.934
_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  0.0494
_diffrn_reflns_av_sigmaI/netI    0.1252
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20878
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    3.933
_exptl_absorpt_correction_T_max  0.4974
_exptl_absorpt_correction_T_min  0.4425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.563
_exptl_crystal_description       plate
_exptl_crystal_F_000             2482
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.353
_refine_diff_density_min         -1.145
_refine_diff_density_rms         0.181
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     946
_refine_ls_number_reflns         13017
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+-3.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0720
_reflns_number_gt                9297
_reflns_number_total             13017
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4006345_si_003.cif
_cod_data_source_block           0112433
_cod_database_code               4335108