#------------------------------------------------------------------------------
#$Date: 2016-03-22 21:55:49 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179028 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/26/4122615.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_4122615
loop_
_publ_author_name
'Manna, Kuntal'
'Zhang, Teng'
'Carboni, Michaël'
'Abney, Carter W.'
'Lin, Wenbin'
_publ_section_title
;
 Salicylaldimine-based metal-organic framework enabling highly active
 olefin hydrogenation with iron and cobalt catalysts.
;
_journal_issue                   38
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13182
_journal_page_last               13185
_journal_paper_doi               10.1021/ja507947d
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C120 H76 O32 Zr6'
_chemical_formula_weight         2577.13
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           225
_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            4
_cell_length_a                   32.6205(16)
_cell_length_b                   32.6205(16)
_cell_length_c                   32.6205(16)
_cell_measurement_temperature    100(2)
_cell_volume                     34711(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_av_sigmaI/netI    0.0123
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            101856
_diffrn_reflns_theta_full        12.52
_diffrn_reflns_theta_max         12.52
_diffrn_reflns_theta_min         0.63
_exptl_absorpt_coefficient_mu    0.257
_exptl_crystal_density_diffrn    0.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5168
_refine_diff_density_max         0.492
_refine_diff_density_min         -1.416
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_reflns         1108
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.033
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0771
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2168
_refine_ls_wR_factor_ref         0.2230
_reflns_number_gt                1064
_reflns_number_total             1108
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja507947d_si_001.cif
_cod_data_source_block           mcc175_fm3m_sqz
_cod_depositor_comments
'Adding full bibliography for 4122615--4122616.cif.'
_cod_database_code               4122615
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
Zr1 Zr 0.5000 1.0000 0.07579(2) 0.0448(6) Uani 1 8 d S
O1 O 0.53769(16) 0.96231(16) 0.03769(16) 0.090(3) Uani 1 6 d S
O2 O 0.5000 0.94117(15) 0.10950(14) 0.0841(14) Uani 1 2 d S
C1 C 0.5000 0.9038(2) 0.0962(2) 0.087(3) Uani 1 4 d S
C2 C 0.5000 0.8726(2) 0.1274(2) 0.127(5) Uani 1 4 d S
C3 C 0.5000 0.8850(4) 0.1697(3) 0.169(5) Uani 1 2 d S
H3 H 0.5000 0.9131 0.1772 0.202 Uiso 1 2 calc SR
C4 C 0.5000 0.8552(4) 0.1986(4) 0.210(7) Uani 1 2 d S
H4 H 0.5000 0.8626 0.2267 0.252 Uiso 1 2 calc SR
C5 C 0.5000 0.8127(4) 0.1873(4) 0.30(2) Uani 1 4 d S
C6 C 0.5000 0.7797(4) 0.2203(4) 0.247(13) Uani 1 4 d S
C7 C 0.4688(7) 0.7836(5) 0.2575(5) 0.271(15) Uani 0.50 1 d P
H7 H 0.4505 0.8062 0.2591 0.325 Uiso 0.50 1 calc PR
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0001 0.0005 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0017 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr 0.1626 1.5743 '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'
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 Zr1 O1 108.9(5) 100_655 99_575
O1 Zr1 O1 70.2(2) 100_655 2_675
O1 Zr1 O1 70.2(2) 99_575 2_675
O1 Zr1 O1 70.2(2) 100_655 .
O1 Zr1 O1 70.2(2) 99_575 .
O1 Zr1 O1 108.9(5) 2_675 .
O1 Zr1 O2 142.02(5) 100_655 181_665
O1 Zr1 O2 77.9(2) 99_575 181_665
O1 Zr1 O2 142.02(5) 2_675 181_665
O1 Zr1 O2 77.9(2) . 181_665
O1 Zr1 O2 142.02(5) 100_655 2_675
O1 Zr1 O2 77.9(2) 99_575 2_675
O1 Zr1 O2 77.9(2) 2_675 2_675
O1 Zr1 O2 142.02(5) . 2_675
O2 Zr1 O2 75.69(12) 181_665 2_675
O1 Zr1 O2 77.9(2) 100_655 182_455
O1 Zr1 O2 142.02(5) 99_575 182_455
O1 Zr1 O2 77.9(2) 2_675 182_455
O1 Zr1 O2 142.02(5) . 182_455
O2 Zr1 O2 120.4(3) 181_665 182_455
O2 Zr1 O2 75.69(12) 2_675 182_455
O1 Zr1 O2 77.9(2) 100_655 .
O1 Zr1 O2 142.02(5) 99_575 .
O1 Zr1 O2 142.02(5) 2_675 .
O1 Zr1 O2 77.9(2) . .
O2 Zr1 O2 75.69(12) 181_665 .
O2 Zr1 O2 120.4(3) 2_675 .
O2 Zr1 O2 75.69(12) 182_455 .
O1 Zr1 Zr1 35.12(12) 100_655 153_665
O1 Zr1 Zr1 89.7(2) 99_575 153_665
O1 Zr1 Zr1 89.7(2) 2_675 153_665
O1 Zr1 Zr1 35.12(12) . 153_665
O2 Zr1 Zr1 110.58(9) 181_665 153_665
O2 Zr1 Zr1 164.81(13) 2_675 153_665
O2 Zr1 Zr1 110.58(9) 182_455 153_665
O2 Zr1 Zr1 74.81(13) . 153_665
O1 Zr1 Zr1 35.12(12) 100_655 173_566
O1 Zr1 Zr1 89.7(2) 99_575 173_566
O1 Zr1 Zr1 35.12(12) 2_675 173_566
O1 Zr1 Zr1 89.7(2) . 173_566
O2 Zr1 Zr1 164.81(13) 181_665 173_566
O2 Zr1 Zr1 110.58(9) 2_675 173_566
O2 Zr1 Zr1 74.81(13) 182_455 173_566
O2 Zr1 Zr1 110.58(9) . 173_566
Zr1 Zr1 Zr1 60.0 153_665 173_566
O1 Zr1 Zr1 89.7(2) 100_655 77_554
O1 Zr1 Zr1 35.12(12) 99_575 77_554
O1 Zr1 Zr1 89.7(2) 2_675 77_554
O1 Zr1 Zr1 35.12(12) . 77_554
O2 Zr1 Zr1 74.81(13) 181_665 77_554
O2 Zr1 Zr1 110.58(9) 2_675 77_554
O2 Zr1 Zr1 164.81(13) 182_455 77_554
O2 Zr1 Zr1 110.58(9) . 77_554
Zr1 Zr1 Zr1 60.0 153_665 77_554
Zr1 Zr1 Zr1 90.0 173_566 77_554
O1 Zr1 Zr1 89.7(2) 100_655 57_464
O1 Zr1 Zr1 35.12(12) 99_575 57_464
O1 Zr1 Zr1 35.12(12) 2_675 57_464
O1 Zr1 Zr1 89.7(2) . 57_464
O2 Zr1 Zr1 110.58(9) 181_665 57_464
O2 Zr1 Zr1 74.81(13) 2_675 57_464
O2 Zr1 Zr1 110.58(9) 182_455 57_464
O2 Zr1 Zr1 164.82(13) . 57_464
Zr1 Zr1 Zr1 90.0 153_665 57_464
Zr1 Zr1 Zr1 60.0 173_566 57_464
Zr1 Zr1 Zr1 60.0 77_554 57_464
Zr1 O1 Zr1 109.8(2) . 153_665
Zr1 O1 Zr1 109.8(2) . 77_554
Zr1 O1 Zr1 109.8(2) 153_665 77_554
C1 O2 Zr1 130.6(5) . .
O2 C1 O2 129.2(9) 114_566 .
O2 C1 C2 115.4(4) 114_566 .
O2 C1 C2 115.4(4) . .
C1 C2 C3 118.8(6) . .
C1 C2 C3 118.8(6) . 114_566
C3 C2 C3 122.4(11) . 114_566
C4 C3 C2 117.9(12) . .
C3 C4 C5 121.1(15) . .
C4 C5 C4 119.7(18) 114_566 .
C4 C5 C6 120.2(9) 114_566 .
C4 C5 C6 120.2(9) . .
C5 C6 C7 118.9(9) . 19_666
C5 C6 C7 118.9(9) . 100_655
C7 C6 C7 73.3(14) 19_666 100_655
C5 C6 C7 118.9(9) . 114_566
C7 C6 C7 79.6(16) 19_666 114_566
C7 C6 C7 122.1(18) 100_655 114_566
C5 C6 C7 118.9(9) . .
C7 C6 C7 122.1(18) 19_666 .
C7 C6 C7 79.6(16) 100_655 .
C7 C6 C7 73.2(14) 114_566 .
C7 C7 C6 118.9(9) 139_554 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 O1 2.137(3) 100_655
Zr1 O1 2.137(3) 99_575
Zr1 O1 2.137(3) 2_675
Zr1 O1 2.137(3) .
Zr1 O2 2.212(4) 181_665
Zr1 O2 2.212(4) 2_675
Zr1 O2 2.212(4) 182_455
Zr1 O2 2.212(4) .
Zr1 Zr1 3.4963(11) 153_665
Zr1 Zr1 3.4963(11) 173_566
Zr1 Zr1 3.4963(11) 77_554
Zr1 Zr1 3.4963(11) 57_464
O1 Zr1 2.137(3) 153_665
O1 Zr1 2.137(3) 77_554
O2 C1 1.294(6) .
C1 O2 1.294(6) 114_566
C1 C2 1.438(14) .
C2 C3 1.439(12) .
C2 C3 1.440(12) 114_566
C3 C4 1.350(13) .
C4 C5 1.435(14) .
C5 C4 1.435(14) 114_566
C5 C6 1.52(2) .
C6 C7 1.59(2) 19_666
C6 C7 1.59(2) 100_655
C6 C7 1.59(2) 114_566
C6 C7 1.59(2) .
C7 C7 1.21(3) 139_554
