Size- and Shape-Selective Isostructural Microporous Metal-Organic Frameworks with Different Effective Aperture Sizes
Xinfang Liu; Minhak Oh; Myoung Soo Lah; Inorganic Chemistry 50 (2011) 5044–5053; doi:10.1021/ic200328q

data_4325214
_publ_section_title
;
 Size- and Shape-Selective Isostructural Microporous Metal-Organic
 Frameworks with Different Effective Aperture Sizes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5044
_journal_page_last               5053
_journal_paper_doi               10.1021/ic200328q
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C15 H7 Cu N O4'
_chemical_formula_weight         328.76
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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            36
_cell_length_a                   18.218(3)
_cell_length_b                   18.218(3)
_cell_length_c                   72.761(15)
_cell_measurement_reflns_used    147213
_cell_measurement_temperature    99(2)
_cell_measurement_theta_max      35.27
_cell_measurement_theta_min      2.36
_cell_volume                     20914(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      99(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_radiation_source         'bending magnet 6B MX beamline'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.75000
_diffrn_reflns_av_R_equivalents  0.0913
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       111
_diffrn_reflns_limit_l_min       -111
_diffrn_reflns_number            68384
_diffrn_reflns_theta_full        35.27
_diffrn_reflns_theta_max         35.27
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    0.948
_exptl_absorpt_correction_T_max  0.9541
_exptl_absorpt_correction_T_min  0.7206
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL2000 Scalepack'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.940
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_F_000             5940
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.024
_refine_diff_density_min         -1.103
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       0.00084(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         8891
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0726P)^2^+36.1677P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1412
_reflns_number_gt                6684
_reflns_number_total             8891
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200328q_si_002_2.cif
_cod_data_source_block           1a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-scans' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        20913(6)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               4325214