#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:11:36 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178772 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/26/4102653.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_4102653
loop_
_publ_author_name
'Kounosuke Oisaki'
'Qiaowei Li'
'Hiroyasu Furukawa'
'Alexander U. Czaja'
'Omar M. Yaghi'
_publ_section_title
;
 A Metal-Organic Framework with Covalently Bound Organometallic Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9262
_journal_page_last               9264
_journal_paper_doi               10.1021/ja103016y
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C69 H45 N6 O13 Zn4'
_chemical_formula_sum            'C69 H45 N6 O13 Zn4'
_chemical_formula_weight         1427.59
_chemical_name_common            IRMOF-76
_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            8
_cell_length_a                   42.9245(2)
_cell_length_b                   42.9245(2)
_cell_length_c                   42.9245(2)
_cell_measurement_reflns_used    9712
_cell_measurement_temperature    258(2)
_cell_measurement_theta_max      36.231
_cell_measurement_theta_min      2.912
_cell_volume                     79088.9(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      258(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0707
_diffrn_reflns_av_sigmaI/netI    0.0146
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            96360
_diffrn_reflns_theta_full        40.06
_diffrn_reflns_theta_max         40.06
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.368
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5800
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         1260
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.940
_refine_ls_R_factor_all          0.1669
_refine_ls_R_factor_gt           0.1465
_refine_ls_shift/su_max          2.886
_refine_ls_shift/su_mean         0.098
_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          0.4135
_refine_ls_wR_factor_ref         0.4378
_reflns_number_gt                913
_reflns_number_total             1260
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja103016y_si_001.cif
_cod_data_source_block           091105_fm-3mscale
_cod_database_code               4102653
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
C1 C 0.2500 0.3337(10) 0.2500 0.203(11) Uani 1 4 d S
C2 C 0.2500 0.3664(10) 0.2500 0.260(16) Uani 1 4 d S
C3 C 0.2313(4) 0.3839(9) 0.2687(4) 0.341(17) Uani 1 2 d S
H3 H 0.2178 0.3738 0.2822 0.410 Uiso 1 2 calc SR
C4 C 0.2318(6) 0.4171(7) 0.2682(6) 0.48(3) Uani 1 2 d S
H4 H 0.2183 0.4273 0.2817 0.582 Uiso 1 2 calc SR
C5 C 0.2500 0.4351(18) 0.2500 0.38(3) Uani 1 4 d S
C6 C 0.2500 0.4672(14) 0.2500 0.38(3) Uani 1 4 d S
C7 C 0.2306(18) 0.4834(7) 0.2306(18) 0.77(12) Uani 1 2 d SD
C8 C 0.192(2) 0.5000 0.192(2) 0.61(9) Uiso 0.50 4 d SPD
H8 H 0.1762 0.5000 0.1762 0.732 Uiso 0.50 4 calc SPR
C9 C 0.1928(15) 0.4428(18) 0.1928(15) 0.53(6) Uiso 0.50 2 d SPD
H9A H 0.1974 0.4419 0.1709 0.795 Uiso 0.25 1 calc PR
H9B H 0.1707 0.4427 0.1959 0.795 Uiso 0.25 1 calc PR
H9C H 0.2018 0.4251 0.2030 0.795 Uiso 0.50 2 calc SPR
N1 N 0.2065(18) 0.473(2) 0.2065(18) 2.0(5) Uiso 0.50 2 d SPD
O1 O 0.2500 0.2500 0.2500 0.107(7) Uani 1 24 d S
O2 O 0.2691(2) 0.3192(3) 0.2309(2) 0.193(5) Uani 1 2 d S
Zn1 Zn 0.27617(3) 0.27617(3) 0.22383(3) 0.126(3) Uani 1 6 d S
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'
Zn Zn -1.5491 0.6778 '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
O2 C1 O2 124(3) 51 .
O2 C1 C2 118.2(16) 51 .
O2 C1 C2 118.2(16) . .
C3 C2 C3 113(3) . 51
C3 C2 C1 123.5(16) . .
C3 C2 C1 123.5(16) 51 .
C2 C3 C4 122(3) . .
C2 C3 H3 118.9 . .
C4 C3 H3 118.9 . .
C5 C4 C3 126(4) . .
C5 C4 H4 116.8 . .
C3 C4 H4 116.8 . .
C4 C5 C4 110(5) . 51
C4 C5 C6 125(3) . .
C4 C5 C6 125(3) 51 .
C7 C6 C7 119(7) . 51
C7 C6 C5 121(4) . .
C7 C6 C5 121(4) 51 .
C6 C7 C7 121(4) . 99_565
C6 C7 N1 132(6) . .
C7 C7 N1 108(4) 99_565 .
N1 C8 N1 105(10) . 99_565
N1 C8 H8 127.7 . .
N1 C8 H8 127.7 99_565 .
N1 C9 H9A 111.5 . .
N1 C9 H9B 111.4 . .
H9A C9 H9B 107.4 . .
N1 C9 H9C 111.4 . .
H9A C9 H9C 107.5 . .
H9B C9 H9C 107.5 . .
C8 N1 C9 109(7) . .
C8 N1 C7 110(9) . .
C9 N1 C7 141(9) . .
Zn1 O1 Zn1 109.5 74 51
Zn1 O1 Zn1 109.5 74 .
Zn1 O1 Zn1 109.5 51 .
Zn1 O1 Zn1 109.5 74 28
Zn1 O1 Zn1 109.471(1) 51 28
Zn1 O1 Zn1 109.472(1) . 28
C1 O2 Zn1 131.3(19) . .
O2 Zn1 O2 106.7(4) 56 .
O2 Zn1 O2 106.7(4) 56 35
O2 Zn1 O2 106.7(4) . 35
O2 Zn1 O1 112.1(4) 56 .
O2 Zn1 O1 112.1(4) . .
O2 Zn1 O1 112.1(4) 35 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.315(15) 51
C1 O2 1.315(15) .
C1 C2 1.40(4) .
C2 C3 1.36(2) .
C2 C3 1.36(2) 51
C3 C4 1.43(4) .
C3 H3 0.9300 .
C4 C5 1.35(3) .
C4 H4 0.9300 .
C5 C4 1.35(3) 51
C5 C6 1.38(6) .
C6 C7 1.36(8) .
C6 C7 1.36(8) 51
C7 C7 1.43(6) 99_565
C7 N1 1.53(5) .
C8 N1 1.49(10) .
C8 N1 1.49(10) 99_565
C8 H8 0.9300 .
C9 N1 1.52(5) .
C9 H9A 0.9799 .
C9 H9B 0.9803 .
C9 H9C 0.9799 .
O1 Zn1 1.946(2) 74
O1 Zn1 1.946(2) 51
O1 Zn1 1.946(2) .
O1 Zn1 1.946(2) 28
O2 Zn1 1.897(15) .
Zn1 O2 1.897(15) 56
Zn1 O2 1.897(15) 35
