A homochiral diamond framework constructed from Fe(III) and Mn(II) oxo-clusters supported by Sb(III) tartrate scaffolds
Qiang Gao; Xiqu Wang; Allan J. Jacobson; Chem.Commun. 48 (2012) 3990–; doi:10.1039/c2cc18174f

data_7107573
_publ_section_title
;
 A homochiral diamond framework constructed from Fe(III) and Mn(II)
 oxo-clusters supported by Sb(III) tartrate scaffolds
;
_journal_name_full               Chem.Commun.
_journal_page_first              3990
_journal_paper_doi               10.1039/c2cc18174f
_journal_volume                  48
_journal_year                    2012
_chemical_absolute_configuration rm
_chemical_formula_sum            'C49 H53 Fe4 Mn3 N4 O54.5 Sb6'
_chemical_formula_weight         2688.67
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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            4
_cell_length_a                   20.0376(18)
_cell_length_b                   20.8740(19)
_cell_length_c                   20.9807(19)
_cell_measurement_reflns_used    9131
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.3969
_cell_measurement_theta_min      2.3989
_cell_volume                     8775.5(14)
_computing_cell_refinement       Bruker-ApexII
_computing_data_collection       Bruker-ApexII
_computing_data_reduction        Bruker-ApexII
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_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  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            54388
_diffrn_reflns_theta_full        28.40
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    2.971
_exptl_absorpt_correction_T_max  0.275
_exptl_absorpt_correction_T_min  0.218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.035
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5184
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.300
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.175
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.010(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constrain
_refine_ls_matrix_type           full
_refine_ls_number_parameters     911
_refine_ls_number_reflns         20659
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0783P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1159
_reflns_number_gt                18622
_reflns_number_total             20659
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc18174f.txt
_cod_data_source_block           e:\data\k3\cluster\0201519\rtorth~2\0201519o
_cod_original_sg_symbol_H-M      P212121
_cod_original_formula_sum        'C49 H53 Fe4 Mn3 N4 O54.50 Sb6'
_cod_database_code               7107573