#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:04:00 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178883 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/12/4111295.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_4111295
loop_
_publ_author_name
'Xi-Sen Wang'
'Shengqian Ma'
'Daofeng Sun'
'Sean Parkin'
'Hong-Cai Zhou'
_publ_section_title
;
 A Mesoporous Metal-Organic Framework with Permanent Porosity
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16474
_journal_page_last               16475
_journal_paper_doi               10.1021/ja066616r
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'Cu2 (C32 H20 N8 O8) 2(H2 O)'
_chemical_formula_sum            'C32 H20 Cu2 N8 O10'
_chemical_formula_weight         803.64
_chemical_name_common            mesoMOF-1
_chemical_name_systematic
; 
 mesoMOF-1
;
_space_group_IT_number           202
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 2 2 3'
_symmetry_space_group_name_H-M   'F m -3'
_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            24
_cell_length_a                   49.6188(8)
_cell_length_b                   49.6188(8)
_cell_length_c                   49.6188(8)
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      37.4
_cell_measurement_theta_min      2.5
_cell_volume                     122163(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      240(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.2905
_diffrn_reflns_av_sigmaI/netI    0.0664
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            83327
_diffrn_reflns_theta_full        37.44
_diffrn_reflns_theta_max         37.44
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.359
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    0.262
_exptl_crystal_density_meas      ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             9744
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.032
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         2782
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0912
_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)+(0.1561P)²+347.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2558
_refine_ls_wR_factor_ref         0.2630
_reflns_number_gt                2445
_reflns_number_total             2782
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja066616rsi20060913_115236.cif
_cod_data_source_block           x06035sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'F m -3 m'
_cod_database_code               4111295
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'
'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'
'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'
'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'
'-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'
'-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'
'-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'
'-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'
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 0.26322(3) 0.0000 0.22685(3) 0.1169(12) Uani 1 2 d S
O1 O 0.23492(14) 0.02611(16) 0.21542(13) 0.145(3) Uani 1 1 d .
O2 O 0.28261(17) 0.0000 0.18776(16) 0.166(3) Uani 1 2 d S
O3 O 0.28323(13) -0.02749(13) 0.24009(15) 0.158(2) Uani 1 1 d .
N1 N 0.1829(2) 0.1416(2) 0.1673(4) 0.207(6) Uani 1 1 d .
N2 N 0.1589(2) 0.1288(2) 0.2035(2) 0.178(3) Uani 1 1 d D
H2 H 0.1448 0.1312 0.2137 0.214 Uiso 1 1 calc R
C1 C 0.1605(5) 0.1484(6) 0.1843(3) 0.197(7) Uani 1 1 d .
C2 C 0.1735(3) 0.1057(3) 0.2120(4) 0.151(6) Uani 1 1 d D
C3 C 0.1912(4) 0.0937(4) 0.1951(3) 0.187(5) Uani 1 1 d D
H3 H 0.1940 0.1013 0.1780 0.224 Uiso 1 1 calc R
C4 C 0.2050(2) 0.0712(4) 0.2017(4) 0.179(4) Uani 1 1 d D
H4 H 0.2164 0.0633 0.1888 0.215 Uiso 1 1 calc R
C5 C 0.2031(3) 0.0591(3) 0.2271(3) 0.141(4) Uani 1 1 d D
C6 C 0.1852(4) 0.0710(3) 0.2423(3) 0.169(5) Uani 1 1 d D
H6 H 0.1822 0.0630 0.2592 0.203 Uiso 1 1 calc R
C7 C 0.1702(3) 0.0938(4) 0.2366(3) 0.201(8) Uani 1 1 d D
H7 H 0.1580 0.1009 0.2493 0.241 Uiso 1 1 calc R
C8 C 0.2205(3) 0.0357(2) 0.2319(3) 0.150(5) Uani 1 1 d D
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
O3 Cu1 O3 97.8(4) . 51
O3 Cu1 O1 90.0(2) . 51
O3 Cu1 O1 168.3(3) 51 51
O3 Cu1 O1 168.3(3) . .
O3 Cu1 O1 90.0(2) 51 .
O1 Cu1 O1 81.1(4) 51 .
O3 Cu1 O2 94.7(3) . .
O3 Cu1 O2 94.7(3) 51 .
O1 Cu1 O2 93.3(3) 51 .
O1 Cu1 O2 93.3(3) . .
O3 Cu1 Cu1 87.5(2) . 73
O3 Cu1 Cu1 87.5(2) 51 73
O1 Cu1 Cu1 84.13(19) 51 73
O1 Cu1 Cu1 84.13(19) . 73
O2 Cu1 Cu1 176.7(3) . 73
C8 O1 Cu1 119.4(8) . .
C8 O3 Cu1 119.1(6) 73 .
C1 N1 C1 107(2) 5 .
C1 N2 C2 138.8(17) . .
C1 N2 H2 110.6 . .
C2 N2 H2 110.6 . .
N1 C1 N2 120(2) 9 .
N1 C1 N1 133(2) 9 .
N2 C1 N1 107(3) . .
C3 C2 C7 116.3(14) . .
C3 C2 N2 120.3(19) . .
C7 C2 N2 123.3(19) . .
C2 C3 C4 122.9(13) . .
C2 C3 H3 118.6 . .
C4 C3 H3 118.6 . .
C3 C4 C5 122.6(12) . .
C3 C4 H4 118.7 . .
C5 C4 H4 118.7 . .
C6 C5 C4 112.1(13) . .
C6 C5 C8 131.5(15) . .
C4 C5 C8 116.5(17) . .
C5 C6 C7 128.1(15) . .
C5 C6 H6 116.0 . .
C7 C6 H6 116.0 . .
C2 C7 C6 117.9(14) . .
C2 C7 H7 121.0 . .
C6 C7 H7 121.0 . .
O1 C8 O3 128.2(10) . 73
O1 C8 C5 124.2(12) . .
O3 C8 C5 107.6(12) 73 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O3 1.811(8) .
Cu1 O3 1.811(8) 51
Cu1 O1 1.993(9) 51
Cu1 O1 1.993(9) .
Cu1 O2 2.165(8) .
Cu1 Cu1 2.646(2) 73
O1 C8 1.186(12) .
O3 C8 1.462(13) 73
N1 C1 1.33(2) 5
N1 C1 1.434(17) .
N2 C1 1.36(2) .
N2 C2 1.420(13) .
N2 H2 0.8700 .
C1 N1 1.33(2) 9
C2 C3 1.350(15) .
C2 C7 1.368(14) .
C3 C4 1.353(13) .
C3 H3 0.9400 .
C4 C5 1.393(14) .
C4 H4 0.9400 .
C5 C6 1.306(14) .
C5 C8 1.466(16) .
C6 C7 1.385(15) .
C6 H6 0.9400 .
C7 H7 0.9400 .
C8 O3 1.462(13) 73
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O3 Cu1 O1 C8 56.6(17) . .
O3 Cu1 O1 C8 -75.4(8) 51 .
O1 Cu1 O1 C8 97.1(8) 51 .
O2 Cu1 O1 C8 -170.0(8) . .
Cu1 Cu1 O1 C8 12.1(7) 73 .
O3 Cu1 O3 C8 81.2(7) 51 73
O1 Cu1 O3 C8 -90.1(6) 51 73
O1 Cu1 O3 C8 -50.2(15) . 73
O2 Cu1 O3 C8 176.5(6) . 73
Cu1 Cu1 O3 C8 -6.0(6) 73 73
C2 N2 C1 N1 179.2(10) . 9
C2 N2 C1 N1 4.5(17) . .
C1 N1 C1 N1 6(3) 5 9
C1 N1 C1 N2 179.3(6) 5 .
C1 N2 C2 C3 -19.1(15) . .
C1 N2 C2 C7 163.0(13) . .
C7 C2 C3 C4 0.0(14) . .
N2 C2 C3 C4 -178.0(8) . .
C2 C3 C4 C5 -3.0(16) . .
C3 C4 C5 C6 4.7(15) . .
C3 C4 C5 C8 -176.7(9) . .
C4 C5 C6 C7 -4.0(17) . .
C8 C5 C6 C7 177.6(10) . .
C3 C2 C7 C6 0.9(14) . .
N2 C2 C7 C6 178.8(8) . .
C5 C6 C7 C2 1.4(18) . .
Cu1 O1 C8 O3 -12.5(14) . 73
Cu1 O1 C8 C5 166.0(7) . .
C6 C5 C8 O1 175.6(11) . .
C4 C5 C8 O1 -2.8(15) . .
C6 C5 C8 O3 -5.7(15) . 73
C4 C5 C8 O3 176.0(8) . 73
