A porous metal-organic framework with helical chain building units exhibiting facile transition from micro- to meso-porosity
Jinhee Park; Jian-Rong Li; E. Carolina Sanudo; Daqiang Yuan; Hong-Cai Zhou; Chem.Commun. 48 (2012) 883–; doi:10.1039/c1cc16261f

data_7107200
_publ_section_title
;
 A porous metal-organic framework with helical chain building units
 exhibiting facile transition from micro- to meso-porosity
;
_journal_name_full               Chem.Commun.
_journal_page_first              883
_journal_paper_doi               10.1039/c1cc16261f
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C30 H26 Co3 N2 O12'
_chemical_formula_sum            'C30 H26 Co3 N2 O12'
_chemical_formula_weight         783.32
_chemical_name_systematic
;
?
;
_space_group_IT_number           169
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 61'
_symmetry_space_group_name_H-M   'P 61'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   24.65(2)
_cell_length_b                   24.65(2)
_cell_length_c                   19.730(19)
_cell_measurement_reflns_used    9113
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.6885
_cell_measurement_theta_min      2.2705
_cell_volume                     10382(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            125711
_diffrn_reflns_theta_full        28.02
_diffrn_reflns_theta_max         28.02
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_T_max  0.8083
_exptl_absorpt_correction_T_min  0.7560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    0.752
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2382
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.30
_platon_squeeze_details
;
;
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.007(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         16690
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0208
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0291P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0495
_refine_ls_wR_factor_ref         0.0500
_reflns_number_gt                15571
_reflns_number_total             16690
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc16261f.txt
_cod_data_source_block           PCN-121
_cod_original_cell_volume        10384(16)
_cod_original_sg_symbol_H-M      P61
_cod_database_code               7107200