Gas adsorption properties of highly porous metal-organic frameworks containing functionalized naphthalene dicarboxylate linkers.
Sim, Jaeung; Yim, Haneul; Ko, Nakeun; Choi, Sang Beom; Oh, Youjin; Park, Hye Jeong; Park, SangYoun; Kim, Jaheon; Dalton transactions (Cambridge, England : 2003) 43 (2014) 18017–18024; doi:10.1039/c4dt02300e

data_7032762
_publ_section_title
;
 Gas adsorption properties of highly porous metal-organic frameworks
 containing functionalized naphthalene dicarboxylate linkers.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18017
_journal_page_last               18024
_journal_paper_doi               10.1039/c4dt02300e
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C48 H27 N O13 Zn4'
_chemical_formula_sum            'C48 H27 N O13 Zn4'
_chemical_formula_weight         1087.19
_chemical_name_common            MOF-205-NH2
_chemical_name_systematic        MOF-205-NH2
_chemical_properties_physical    Moisture-sensitive
_space_group_IT_number           223
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4n 2 3'
_symmetry_space_group_name_H-M   'P m -3 n'
_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            6
_cell_length_a                   30.310(4)
_cell_length_b                   30.310(4)
_cell_length_c                   30.310(4)
_cell_measurement_temperature    223(2)
_cell_volume                     27846(6)
_computing_cell_refinement       'PAL ADSC Quantum-210 ADX Program'
_computing_data_collection       HKL3000
_computing_data_reduction        HKL3000
_computing_molecular_graphics    'SHELX-TL XP'
_computing_publication_material  'SHELX-TL XCIF'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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-SMC bending magnet'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.70000
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0107
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            295560
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    0.507
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    0.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'truncated cube'
_exptl_crystal_F_000             3276
_exptl_crystal_preparation       'gas adsorption'
_exptl_crystal_recrystallization_method 'solvothermal reaction'
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       0.0119(5)
_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   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         7452
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0549
_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^)+(0.0637P)^2^+5.7334P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1471
_refine_ls_wR_factor_ref         0.1520
_reflns_number_gt                6308
_reflns_number_total             7452
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02300e2.cif
_cod_data_source_block           m205nh
_cod_depositor_comments
;Adding full bibliography for 7032761--7032764.cif.

The following automatic conversions were performed:
'_symmetry_space_group_it_number' data item was removed -- it should
have been renamed to '_space_group_IT_number' as specified in the
replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst',
but the replacement data item was already present in the data block
and had the same value as the '_symmetry_space_group_it_number' data
item.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_original_cell_volume        27847(6)
_cod_database_code               7032762