Construction of Metal−Organic Frameworks with Novel {Zn8O13} SBU or Chiral Channels throughin SituLigand Reaction
Hu, Tuoping; Bi, Wenhua; Hu, Xiaoqin; Zhao, Xiaoliang; Sun, Daofeng; Crystal Growth & Design 10 (2010) 3324–; doi:10.1021/cg100725j

data_4501931
_publ_section_title
;
 Construction of Metal&#x2212;Organic Frameworks with Novel {Zn8O13} SBU
 or Chiral Channels throughin SituLigand Reaction
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3324
_journal_paper_doi               10.1021/cg100725j
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C30 H6 N12 O25 Zn8'
_chemical_formula_weight         1457.43
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           202
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 2 2 3'
_symmetry_space_group_name_H-M   'F m -3'
_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            8
_cell_length_a                   22.0003(7)
_cell_length_b                   22.0003(7)
_cell_length_c                   22.0003(7)
_cell_measurement_temperature    273(2)
_cell_volume                     10648.4(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15640
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    3.627
_exptl_absorpt_correction_T_max  0.7131
_exptl_absorpt_correction_T_min  0.7131
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5680
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         9.329
_refine_diff_density_min         -5.893
_refine_diff_density_rms         0.527
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         1107
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.1320
_refine_ls_R_factor_gt           0.1289
_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^)+(0.3400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3774
_refine_ls_wR_factor_ref         0.3862
_reflns_number_gt                1003
_reflns_number_total             1107
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100725j_si_001.cif
_cod_data_source_block           squeezed
_cod_original_sg_symbol_H-M      Fm-3
_cod_database_code               4501931