Isoreticular Expansion of Metal-Organic Frameworks with Triangular and Square Building Units and the Lowest Calculated Density for Porous Crystals
Hiroyasu Furukawa; Yong Bok Go; Nakeun Ko; Young Kwan Park; Fernando J. Uribe-Romo; Jaheon Kim; Michael O'Keeffe; Omar M. Yaghi; Inorganic Chemistry 50 (2011) 9147–9152; doi:10.1021/ic201376t

data_4326297
_publ_contact_author_address
;Center for Reticular Chemistry at the California NanoSystems Institute
Department of Chemistry and Biochemistry
University of California-Los Angeles 
607 East Charles E. Young Drive, Los Angeles, CA 90095
;
_publ_contact_author_email       yaghi@chem.ucla.edu
_publ_contact_author_name        'Omar M. Yaghi'
_publ_contact_author_phone       310-206-0398
_publ_section_title
;
 Isoreticular Expansion of Metal-Organic Frameworks with Triangular and
 Square Building Units and the Lowest Calculated Density for Porous
 Crystals
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9147
_journal_page_last               9152
_journal_paper_doi               10.1021/ic201376t
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C84 H54 Cu3 N6 O15'
_chemical_formula_weight         1577.95
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           137
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4ac 2a'
_symmetry_space_group_name_H-M   'P 42/n m 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            8
_cell_length_a                   39.707(3)
_cell_length_b                   39.707(3)
_cell_length_c                   38.342(5)
_cell_measurement_reflns_used    1068
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      10.5
_cell_measurement_theta_min      2.18
_cell_volume                     60452(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  'Bruker XCIF'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2440
_diffrn_reflns_av_sigmaI/netI    0.1187
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            139252
_diffrn_reflns_theta_full        17.23
_diffrn_reflns_theta_max         17.23
_diffrn_reflns_theta_min         0.73
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.227
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.891284
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.347
_exptl_crystal_description       block
_exptl_crystal_F_000             6456
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.38
_platon_squeeze_details
;
;
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.026
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.875
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         9574
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      0.875
_refine_ls_R_factor_all          0.1820
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0535P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1556
_reflns_number_gt                4059
_reflns_number_total             9574
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201376t_si_002_1.cif
_cod_data_source_block           mof388
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'contr' was replaced with the
value 'constr' 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_sg_symbol_H-M      'P 42/n m c'
_cod_database_code               4326297