Self-assembly of a novel metal‒organic coordination cage (MOCC) based on a new flexible dicarboxylate ligand: synthesis, crystal structure and magnetic property
Dai, Fangna; He, Haiyan; Xie, Aiping; Chu, Guodong; Sun, Daofeng; Ke, Yanxiong; CrystEngComm 11 (2009) 47–; doi:10.1039/b816015p

data_7200470
_publ_section_title
;
 Self-assembly of a novel metal--organic coordination cage (MOCC) based
 on a new flexible dicarboxylate ligand: synthesis, crystal structure
 and magnetic property
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              47
_journal_paper_doi               10.1039/b816015p
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C124 H152 Mn4 N8 O28 S8'
_chemical_formula_weight         2678.78
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 100.444(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.922(2)
_cell_length_b                   23.154(2)
_cell_length_c                   28.130(3)
_cell_measurement_reflns_used    5869
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      22.54
_cell_measurement_theta_min      2.38
_cell_volume                     15323(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_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  0.0552
_diffrn_reflns_av_sigmaI/netI    0.0975
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            90283
_diffrn_reflns_theta_full        27.65
_diffrn_reflns_theta_max         27.65
_diffrn_reflns_theta_min         0.87
_exptl_absorpt_coefficient_mu    0.494
_exptl_absorpt_correction_T_max  0.9296
_exptl_absorpt_correction_T_min  0.8659
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5616
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.487
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.850
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1369
_refine_ls_number_reflns         34664
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.856
_refine_ls_R_factor_all          0.1295
_refine_ls_R_factor_gt           0.0701
_refine_ls_shift/su_max          0.079
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1171P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1866
_refine_ls_wR_factor_ref         0.2103
_reflns_number_gt                14664
_reflns_number_total             34664
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b816015p.txt
_cod_data_source_block           squeezed
_cod_original_cell_volume        15323(3)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7200470