#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:10:36 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179365 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/62/4326299.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4326299
loop_
_publ_author_name
'Hiroyasu Furukawa'
'Yong Bok Go'
'Nakeun Ko'
'Young Kwan Park'
'Fernando J. Uribe-Romo'
'Jaheon Kim'
'Michael O'Keeffe'
'Omar M. Yaghi'
_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            'C90 H54 Cu3 N0 O15'
_chemical_formula_weight         1565.95
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_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            16
_cell_length_a                   68.3112(6)
_cell_length_b                   68.3112(6)
_cell_length_c                   68.3112(6)
_cell_measurement_temperature    258(2)
_cell_volume                     318769(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      258(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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.4370
_diffrn_reflns_av_sigmaI/netI    0.0863
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            220635
_diffrn_reflns_theta_full        39.97
_diffrn_reflns_theta_max         39.97
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    0.146
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.131
_exptl_crystal_description       block
_exptl_crystal_F_000             12816
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_platon_squeeze_details
;
;
_refine_diff_density_max         0.193
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.027
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.274
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         4662
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.280
_refine_ls_R_factor_all          0.2570
_refine_ls_R_factor_gt           0.1525
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4390
_refine_ls_wR_factor_ref         0.4671
_reflns_number_gt                1857
_reflns_number_total             4662
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201376t_si_002_3.cif
_cod_data_source_block           m399
_cod_database_code               4326299
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.0000 0.26364(3) 0.23636(3) 0.235(2) Uani 1 4 d S
O1 O 0.01944(9) 0.24768(9) 0.22427(10) 0.225(3) Uani 1 1 d D
O2 O 0.0000 0.28846(9) 0.21154(9) 0.337(7) Uani 1 4 d S
C1 C 0.14749(14) 0.17323(16) 0.14749(14) 0.371(11) Uani 1 2 d SD
H1 H 0.1420 0.1844 0.1420 0.445 Uiso 1 2 calc SR
C2 C 0.13880(16) 0.16460(15) 0.16460(15) 0.360(11) Uani 1 2 d SD
C3 C 0.1225(2) 0.17570(17) 0.17570(17) 0.393(13) Uani 1 2 d SD
C4 C 0.11476(18) 0.19329(15) 0.16750(16) 0.558(15) Uani 1 1 d D
H4 H 0.1204 0.1987 0.1564 0.670 Uiso 1 1 calc R
C5 C 0.0984(2) 0.20241(19) 0.17653(17) 0.539(15) Uani 1 1 d D
H5 H 0.0935 0.2142 0.1719 0.647 Uiso 1 1 calc R
C6 C 0.0897(2) 0.19295(18) 0.19295(18) 0.333(10) Uani 1 2 d SD
C7 C 0.07159(17) 0.20205(12) 0.20205(12) 0.237(6) Uani 1 2 d SD
C8 C 0.06450(16) 0.21978(12) 0.19384(13) 0.337(8) Uani 1 1 d D
H8 H 0.0698 0.2248 0.1823 0.404 Uiso 1 1 calc R
C9 C 0.04903(16) 0.22973(15) 0.20379(14) 0.372(8) Uani 1 1 d D
H9 H 0.0444 0.2416 0.1991 0.446 Uiso 1 1 calc R
C10 C 0.0408(2) 0.22109(15) 0.22109(15) 0.264(7) Uani 1 2 d SDU
C11 C 0.0252(2) 0.23254(18) 0.23254(18) 0.388(17) Uani 1 2 d SD
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Cu1 O1 88.3(3) 138 43
O1 Cu1 O1 90.6(3) 138 .
O1 Cu1 O1 168.8(4) 43 .
O1 Cu1 O1 168.8(4) 138 100
O1 Cu1 O1 90.6(3) 43 100
O1 Cu1 O1 88.3(3) . 100
O1 Cu1 O2 95.6(2) 138 .
O1 Cu1 O2 95.6(2) 43 .
O1 Cu1 O2 95.6(2) . .
O1 Cu1 O2 95.6(2) 100 .
O1 Cu1 Cu1 84.4(2) 138 121
O1 Cu1 Cu1 84.4(2) 43 121
O1 Cu1 Cu1 84.4(2) . 121
O1 Cu1 Cu1 84.4(2) 100 121
O2 Cu1 Cu1 180.0(2) . 121
C11 O1 Cu1 120.0(10) . .
C2 C1 C2 120.2(4) . 9
C1 C2 C1 119.8(4) 115 .
C1 C2 C3 119.7(2) 115 .
C1 C2 C3 119.7(2) . .
C4 C3 C4 121.5(9) 115 .
C4 C3 C2 119.2(4) 115 .
C4 C3 C2 119.2(4) . .
C5 C4 C3 119.4(5) . .
C4 C5 C6 118.1(6) . .
C5 C6 C5 122.7(9) 115 .
C5 C6 C7 118.5(4) 115 .
C5 C6 C7 118.5(4) . .
C8 C7 C8 123.9(8) 115 .
C8 C7 C6 117.8(4) 115 .
C8 C7 C6 117.8(4) . .
C9 C8 C7 118.1(5) . .
C10 C9 C8 119.1(6) . .
C9 C10 C9 121.5(10) 115 .
C9 C10 C11 118.8(5) 115 .
C9 C10 C11 118.8(5) . .
O1 C11 O1 131.1(16) 115 .
O1 C11 C10 114.3(8) 115 .
O1 C11 C10 114.3(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.906(7) 138
Cu1 O1 1.906(7) 43
Cu1 O1 1.906(7) .
Cu1 O1 1.906(7) 100
Cu1 O2 2.398(9) .
Cu1 Cu1 2.635(5) 121
O1 C11 1.242(6) .
C1 C2 1.437(5) .
C1 C2 1.437(5) 9
C2 C1 1.437(5) 115
C2 C3 1.546(8) .
C3 C4 1.428(5) 115
C3 C4 1.428(5) .
C4 C5 1.421(7) .
C5 C6 1.424(6) .
C6 C5 1.424(6) 115
C6 C7 1.517(8) .
C7 C8 1.420(5) 115
C7 C8 1.420(5) .
C8 C9 1.429(7) .
C9 C10 1.436(6) .
C10 C9 1.436(6) 115
C10 C11 1.535(9) .
C11 O1 1.242(6) 115
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.014 -0.003 -0.002 296723 117045 ' '
