Metal-organic frameworks displaying single crystal-to-single crystal transformation through postsynthetic uptake of metal clusters
Li, Jia; Huang, Peng; Wu, Xue-Ru; Tao, Jun; Huang, Rong-Bin; Zheng, Lan-Sun; Chemical Science 4 (2013) 3232–; doi:10.1039/c3sc51379c

data_1514757
_publ_section_title
;
 Metal-organic frameworks displaying single crystal-to-single crystal
 transformation through postsynthetic uptake of metal clusters
;
_journal_issue                   8
_journal_name_full               'Chemical Science'
_journal_page_first              3232
_journal_paper_doi               10.1039/c3sc51379c
_journal_volume                  4
_journal_year                    2013
_chemical_formula_sum            'C122 H178 Co6 N14 O46'
_chemical_formula_weight         2930.36
_chemical_name_systematic
;
?
;
_space_group_IT_number           204
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 2 2 3'
_symmetry_space_group_name_H-M   'I 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            6
_cell_length_a                   27.24960(10)
_cell_length_b                   27.24960(10)
_cell_length_c                   27.24960(10)
_cell_measurement_temperature    173(2)
_cell_volume                     20233.94(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1013
_diffrn_reflns_av_sigmaI/netI    0.1026
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8897
_diffrn_reflns_theta_full        61.99
_diffrn_reflns_theta_max         61.99
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    6.402
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             9228
_refine_diff_density_max         2.039
_refine_diff_density_min         -1.034
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.591
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2827
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.593
_refine_ls_R_factor_all          0.1667
_refine_ls_R_factor_gt           0.1274
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3220
_refine_ls_wR_factor_ref         0.3520
_reflns_number_gt                1478
_reflns_number_total             2827
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3sc51379c.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/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_sg_symbol_H-M      Im-3
_cod_database_code               1514757