A triply interpenetrated microporous metal-organic framework for selective sorption of gas molecules.
Chen, Banglin; Ma, Shengqian; Hurtado, Eric J.; Lobkovsky, Emil B.; Zhou, Hong-Cai; Inorganic chemistry 46 (2007) 8490–8492; doi:10.1021/ic7014034

data_4339565
_publ_section_title
;
 A triply interpenetrated microporous metal-organic framework for
 selective sorption of gas molecules.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8490
_journal_page_last               8492
_journal_paper_doi               10.1021/ic7014034
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety
'C40 H28 N6 O8 Zn2, C20 H12 N3 O4 Zn, 2(C3 H7 N O)'
_chemical_formula_sum            'C66 H54 N11 O14 Zn3'
_chemical_formula_weight         1421.31
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 97.021(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.1473(13)
_cell_length_b                   27.5052(18)
_cell_length_c                   32.588(2)
_cell_measurement_reflns_used    2600
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      19.87
_cell_measurement_theta_min      2.26
_cell_volume                     17923(2)
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_collection       'Bruker APEX2'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker X8 APEX II diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0722
_diffrn_reflns_av_sigmaI/netI    0.1046
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            51679
_diffrn_reflns_theta_full        23.36
_diffrn_reflns_theta_max         23.36
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    0.850
_exptl_absorpt_correction_T_max  0.8484
_exptl_absorpt_correction_T_min  0.7274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.053
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5832
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         12632
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0.160
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0768P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1480
_refine_ls_wR_factor_ref         0.1600
_reflns_number_gt                6293
_reflns_number_total             12632
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7014034-file001.cif
_cod_data_source_block           MOF1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/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_cell_volume        17924(2)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4339565