Metal‒organic framework with two different types of rigid triscarboxylates: net topology and gas sorption behaviour
Kim, Dongwook; Lah, Myoung Soo; CrystEngComm 15 (2013) 9491–; doi:10.1039/c3ce40929e

data_7210910
_publ_section_title
;
 Metal--organic framework with two different types of rigid
 triscarboxylates: net topology and gas sorption behaviour
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              9491
_journal_paper_doi               10.1039/c3ce40929e
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C23 H17 N O10 Zn2'
_chemical_formula_sum            'C23 H17 N O10 Zn2'
_chemical_formula_weight         598.12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           228
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4ud 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 c :2'
_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            192
_cell_length_a                   62.779(7)
_cell_length_b                   62.779(7)
_cell_length_c                   62.779(7)
_cell_measurement_reflns_used    465744
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.00
_cell_measurement_theta_min      1.22
_cell_volume                     247425(5)
_computing_cell_refinement       HKL3000
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL3000
_computing_molecular_graphics    'Diamond 3'
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL-XL'
_computing_structure_solution    'Bruker SHELXTL-XS'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_radiation_source         'PLSII 2D bending magnet'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.67000
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0133
_diffrn_reflns_limit_h_max       76
_diffrn_reflns_limit_h_min       -75
_diffrn_reflns_limit_k_max       76
_diffrn_reflns_limit_k_min       -75
_diffrn_reflns_limit_l_max       72
_diffrn_reflns_limit_l_min       -74
_diffrn_reflns_number            356572
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    0.785
_exptl_absorpt_correction_T_max  0.6949
_exptl_absorpt_correction_T_min  0.6949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL3000 Scalepack'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.771
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             57984
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_platon_squeeze_details
;
;
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         9637
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0850
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2807
_refine_ls_wR_factor_ref         0.3095
_reflns_number_gt                6813
_reflns_number_total             9637
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40929e.txt
_cod_data_source_block           p12_032cu
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

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        247422.4(49)
_cod_original_sg_symbol_H-M      Fd-3c
_cod_database_code               7210910