Interpenetrated metal‒organic frameworks and their uptake of CO2 at relatively low pressures
Yao, Qingxia; Su, Jie; Cheung, Ocean; Liu, Qingling; Hedin, Niklas; Zou, Xiaodong; Journal of Materials Chemistry 22 (2012) 10345–; doi:10.1039/c2jm15933c

data_7207914
_publ_section_title
;
 Interpenetrated metal--organic frameworks and their uptake of CO2 at
 relatively low pressures
;
_journal_issue                   20
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              10345
_journal_paper_doi               10.1039/c2jm15933c
_journal_volume                  22
_journal_year                    2012
_chemical_formula_sum            'C75 H50 N O31.7 Zn8'
_chemical_formula_weight         1995.32
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.421(3)
_cell_angle_beta                 68.955(3)
_cell_angle_gamma                68.031(4)
_cell_formula_units_Z            2
_cell_length_a                   18.6086(8)
_cell_length_b                   20.2422(7)
_cell_length_c                   20.8135(7)
_cell_measurement_reflns_used    11718
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.2935
_cell_measurement_theta_min      4.1312
_cell_volume                     6600.7(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.5467
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0900
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            45520
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.14
_exptl_absorpt_coefficient_mu    1.479
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92284
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.004
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2001
_exptl_crystal_size_max          0.20
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_platon_squeeze_details
;
;
_refine_diff_density_max         1.487
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_refine_ls_number_reflns         26227
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_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0590
_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^)+(0.0722P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1616
_refine_ls_wR_factor_ref         0.1745
_reflns_number_gt                15115
_reflns_number_total             26227
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2jm15933c.txt
_cod_data_source_block           SUMOF-3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        6600.7(4)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C75 H50 N O31.70 Zn8'
_cod_database_code               7207914