A metal-organic framework replete with ordered donor-acceptor catenanes.
Li, Qiaowei; Zhang, Wenyu; Miljanić, Ognjen S; Knobler, Carolyn B; Stoddart, J Fraser; Yaghi, Omar M; Chemical communications (Cambridge, England) 46 (2010) 380–382; doi:10.1039/b919923c

data_7105155
_publ_section_title
;
 A metal-organic framework replete with ordered donor-acceptor
 catenanes.
;
_journal_issue                   3
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              380
_journal_page_last               382
_journal_paper_doi               10.1039/b919923c
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C164 H156 Cu2 N8 O28'
_chemical_formula_sum            'C164 H156 Cu2 N8 O28'
_chemical_formula_weight         2814.05
_chemical_name_common            'mof1011 squeeze'
_chemical_name_systematic
;
?
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 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                   38.5784(10)
_cell_length_b                   13.5840(4)
_cell_length_c                   32.0739(8)
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    258(2)
_cell_measurement_theta_max      44.70
_cell_measurement_theta_min      2.673
_cell_volume                     16808.3(8)
_computing_cell_refinement       'Bruker Apex11'
_computing_data_collection       'Bruker Apex11'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      258(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0721
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            49428
_diffrn_reflns_theta_full        45.09
_diffrn_reflns_theta_max         45.09
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    0.849
_exptl_absorpt_correction_T_max  0.381
_exptl_absorpt_correction_T_min  0.245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Bruker)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             5912
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
Orginial MOF-1011 CIF file and hkl was used to obtain a new hkp file.
;
_refine_diff_density_max         4.342
_refine_diff_density_min         -1.709
_refine_diff_density_rms         0.181
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.48(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.829
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         12485
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.943
_refine_ls_R_factor_all          0.2215
_refine_ls_R_factor_gt           0.1976
_refine_ls_shift/su_max          0.060
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4629
_refine_ls_wR_factor_ref         0.4854
_reflns_number_gt                8079
_reflns_number_total             12485
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b919923c.txt
_cod_data_source_block           MOF-1011_SQUEEZE
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      Pca2(1)
_cod_database_code               7105155