Chemically blockable transformation and ultraselective low-pressure gas adsorption in a non-porous metal organic framework
Bo Xiao; Peter J. Byrne; Paul S. Wheatley; David S. Wragg; Xuebo Zhao; Ashleigh J. Fletcher; K. Mark Thomas; Lars Peters; John S. O. Evans; John E. Warren; Wuzong Zhou; Russell E. Morris; Nature Chemistry 1 (2009) 289–294; doi:10.1038/nchem.254

data_1551502
_publ_section_title
;
 Chemically blockable transformation and ultraselective low-pressure gas
 adsorption in a non-porous metal organic framework
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              289
_journal_page_last               294
_journal_paper_doi               10.1038/nchem.254
_journal_volume                  1
_journal_year                    2009
_chemical_formula_moiety         'C16 H6 Cu4 O16 S2'
_chemical_formula_sum            'C16 H6 Cu4 O16 S2'
_chemical_formula_weight         772.49
_chemical_name_common            Cu-SIP-3
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 139.16(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.833(6)
_cell_length_b                   19.434(12)
_cell_length_c                   12.102(7)
_cell_measurement_reflns_used    2748
_cell_measurement_temperature    500(2)
_cell_measurement_theta_max      25.9522
_cell_measurement_theta_min      2.4148
_cell_volume                     2128(2)
_computing_cell_refinement       'Bruker APEX'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker APEX'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (sheldrick, 1997)'
_diffrn_ambient_temperature      500(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'APEX CCD'
_diffrn_radiation_monochromator  'silicon (111)'
_diffrn_radiation_source         'SRS station 9.8'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.69110
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_sigmaI/netI    0.0669
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            17516
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    4.229
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    2.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.950
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         4539
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1176
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0639P)^2^+6.2656P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1551
_reflns_number_gt                2423
_reflns_number_total             4539
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.254-s3.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Empirical' was
changed to 'empirical' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               1551502