#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/89/1518956.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_1518956
loop_
_publ_author_name
'Zheng, Jun'
'Wu, Mingyan'
'Jiang, Feilong'
'Su, Weiping'
'Hong, Maochun'
_publ_section_title
;
 Stable porphyrin Zr and Hf metal--organic frameworks featuring 2.5 nm
 cages: high surface areas, SCSC transformations and catalyses
;
_journal_issue                   6
_journal_name_full               'Chem. Sci.'
_journal_page_first              3466
_journal_paper_doi               10.1039/C5SC00213C
_journal_volume                  6
_journal_year                    2015
_chemical_formula_sum            'C216 H130 N12 O32 Zr6'
_chemical_formula_weight         3952.63
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      cubic
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-01-13 deposited with the CCDC.
2015-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   25.43760(10)
_cell_length_b                   25.43760(10)
_cell_length_c                   25.43760(10)
_cell_measurement_reflns_used    12119
_cell_measurement_temperature    293.00(10)
_cell_measurement_theta_max      73.4480
_cell_measurement_theta_min      3.8720
_cell_volume                     16459.95(11)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293.00(10)
_diffrn_detector_area_resol_mean 10.5594
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23307
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.506
_diffrn_reflns_theta_min         3.886
_exptl_absorpt_coefficient_mu    0.930
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    0.399
_exptl_crystal_description       cubic
_exptl_crystal_F_000             2006
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         0.923
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         3233
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.312
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1315P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1595
_refine_ls_wR_factor_ref         0.1637
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2798
_reflns_number_total             3233
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5sc00213c2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 1518956--1518959.cif.'
_cod_original_cell_volume        16459.95(19)
_cod_database_code               1518956
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -z, y'
'x, -y, -z'
'x, z, -y'
'z, y, -x'
'-x, y, -z'
'-z, y, x'
'z, x, y'
'y, z, x'
'-y, -z, x'
'z, -x, -y'
'-y, z, -x'
'-z, -x, y'
'-z, x, -y'
'y, -z, -x'
'y, x, -z'
'-y, -x, -z'
'-x, z, y'
'-x, -z, -y'
'z, -y, x'
'-z, -y, -x'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, z, -y'
'-x, y, z'
'-x, -z, y'
'-z, -y, x'
'x, -y, z'
'z, -y, -x'
'-z, -x, -y'
'-y, -z, -x'
'y, z, -x'
'-z, x, y'
'y, -z, x'
'z, x, -y'
'z, -x, y'
'-y, z, x'
'-y, -x, z'
'y, x, z'
'x, -z, -y'
'x, z, y'
'-z, y, -x'
'z, y, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Zr1 Zr 0.09742(2) 1.0000 1.0000 0.01840(18) Uani 1 8 d S T P
O1 O 0.14053(7) 1.0000 0.92379(7) 0.0410(4) Uani 1 2 d S T P
O2 O 0.04799(13) 1.04799(13) 1.04799(13) 0.0717(17) Uani 1 6 d S T P
N1 N 0.5000 1.0000 0.5799(3) 0.127(3) Uani 1 4 d S TU P
C1 C 0.12409(10) 1.0000 0.87591(10) 0.0417(8) Uani 1 4 d S T P
C2 C 0.16578(11) 1.0000 0.83422(11) 0.0630(13) Uani 1 4 d S T P
C3 C 0.2163(2) 1.0000 0.8465(2) 0.121(2) Uani 1 2 d S TU P
H3 H 0.2260 1.0000 0.8826 0.145 Uiso 1 2 calc R U P
C4 C 0.2566(3) 1.0000 0.8083(3) 0.148(3) Uani 1 2 d S TU P
H4 H 0.2925 1.0000 0.8188 0.178 Uiso 1 2 calc R U P
C5 C 0.24359(18) 1.0000 0.75641(18) 0.099(2) Uani 1 4 d S TU P
C6 C 0.2843(2) 1.0000 0.7157(2) 0.112(3) Uani 1 4 d S TU P
C7 C 0.3232(4) 0.9616(4) 0.7151(4) 0.156(4) Uani 0.5 1 d . U P
H7 H 0.3250 0.9380 0.7441 0.187 Uiso 0.5 1 calc R U P
C8 C 0.3624(4) 0.9551(5) 0.6717(4) 0.177(5) Uani 0.5 1 d . U P
H8 H 0.3846 0.9254 0.6671 0.213 Uiso 0.5 1 calc R U P
C9 C 0.3614(2) 1.0000 0.6386(2) 0.112(3) Uani 1 4 d S TU P
C10 C 0.4040(2) 1.0000 0.5960(2) 0.117(3) Uani 1 4 d S TU P
C11 C 0.4567(2) 1.0000 0.6125(2) 0.145(3) Uani 1 2 d S TU P
C12 C 0.4738(2) 1.0000 0.6650(2) 0.156(3) Uani 1 2 d S TU P
H12 H 0.4518 1.0000 0.6952 0.187 Uiso 1 2 calc R U P
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'
Zr Zr -0.1862 2.2449 '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 Zr1 O2 69.71(15) 26_467 4_465
O2 Zr1 O2 69.71(15) 26_467 27_557
O2 Zr1 O2 107.9(3) 4_465 27_557
O2 Zr1 O2 107.9(3) 26_467 .
O2 Zr1 O2 69.71(15) 4_465 .
O2 Zr1 O2 69.71(15) 27_557 .
O2 Zr1 O1 78.02(12) 26_467 .
O2 Zr1 O1 141.94(9) 4_465 .
O2 Zr1 O1 78.02(12) 27_557 .
O2 Zr1 O1 141.94(9) . .
O2 Zr1 O1 141.94(9) 26_467 5_575
O2 Zr1 O1 141.94(9) 4_465 5_575
O2 Zr1 O1 78.02(12) 27_557 5_575
O2 Zr1 O1 78.02(12) . 5_575
O1 Zr1 O1 75.97(5) . 5_575
O2 Zr1 O1 141.94(9) 26_467 27_557
O2 Zr1 O1 78.02(12) 4_465 27_557
O2 Zr1 O1 141.94(9) 27_557 27_557
O2 Zr1 O1 78.02(12) . 27_557
O1 Zr1 O1 121.02(10) . 27_557
O1 Zr1 O1 75.98(5) 5_575 27_557
O2 Zr1 O1 78.02(12) 26_467 7_557
O2 Zr1 O1 78.02(12) 4_465 7_557
O2 Zr1 O1 141.94(9) 27_557 7_557
O2 Zr1 O1 141.94(9) . 7_557
O1 Zr1 O1 75.97(5) . 7_557
O1 Zr1 O1 121.02(10) 5_575 7_557
O1 Zr1 O1 75.98(5) 27_557 7_557
O2 Zr1 Zr1 34.87(7) 26_467 26_467
O2 Zr1 Zr1 34.87(7) 4_465 26_467
O2 Zr1 Zr1 89.30(13) 27_557 26_467
O2 Zr1 Zr1 89.30(13) . 26_467
O1 Zr1 Zr1 110.37(3) . 26_467
O1 Zr1 Zr1 164.49(5) 5_575 26_467
O1 Zr1 Zr1 110.37(3) 27_557 26_467
O1 Zr1 Zr1 74.49(5) 7_557 26_467
O2 Zr1 Zr1 34.87(7) 26_467 8_456
O2 Zr1 Zr1 89.30(13) 4_465 8_456
O2 Zr1 Zr1 34.87(7) 27_557 8_456
O2 Zr1 Zr1 89.30(13) . 8_456
O1 Zr1 Zr1 74.49(5) . 8_456
O1 Zr1 Zr1 110.37(3) 5_575 8_456
O1 Zr1 Zr1 164.49(5) 27_557 8_456
O1 Zr1 Zr1 110.37(3) 7_557 8_456
Zr1 Zr1 Zr1 60.0 26_467 8_456
O2 Zr1 Zr1 89.30(13) 26_467 32_676
O2 Zr1 Zr1 34.87(7) 4_465 32_676
O2 Zr1 Zr1 89.30(13) 27_557 32_676
O2 Zr1 Zr1 34.87(7) . 32_676
O1 Zr1 Zr1 164.49(5) . 32_676
O1 Zr1 Zr1 110.37(3) 5_575 32_676
O1 Zr1 Zr1 74.49(5) 27_557 32_676
O1 Zr1 Zr1 110.37(3) 7_557 32_676
Zr1 Zr1 Zr1 60.0 26_467 32_676
Zr1 Zr1 Zr1 90.0 8_456 32_676
O2 Zr1 Zr1 89.30(13) 26_467 2_665
O2 Zr1 Zr1 89.30(13) 4_465 2_665
O2 Zr1 Zr1 34.87(7) 27_557 2_665
O2 Zr1 Zr1 34.87(7) . 2_665
O1 Zr1 Zr1 110.37(3) . 2_665
O1 Zr1 Zr1 74.49(5) 5_575 2_665
O1 Zr1 Zr1 110.37(3) 27_557 2_665
O1 Zr1 Zr1 164.49(5) 7_557 2_665
Zr1 Zr1 Zr1 90.0 26_467 2_665
Zr1 Zr1 Zr1 60.0 8_456 2_665
Zr1 Zr1 Zr1 60.0 32_676 2_665
C1 O1 Zr1 131.57(18) . .
Zr1 O2 Zr1 110.27(14) 32_676 2_665
Zr1 O2 Zr1 110.27(14) 32_676 .
Zr1 O2 Zr1 110.27(14) 2_665 .
C11 N1 C11 106.1(7) 3_675 .
O1 C1 O1 127.9(3) 47_656 .
O1 C1 C2 116.06(16) 47_656 .
O1 C1 C2 116.06(16) . .
C3 C2 C3 117.3(6) 47_656 .
C3 C2 C1 121.4(3) 47_656 .
C3 C2 C1 121.4(3) . .
C2 C3 C4 122.9(5) . .
C5 C4 C3 119.4(6) . .
C4 C5 C4 118.2(7) . 47_656
C4 C5 C6 120.9(4) . .
C4 C5 C6 120.9(4) 47_656 .
C7 C6 C7 118.6(11) 47_656 33_575
C7 C6 C7 59.4(9) 47_656 .
C7 C6 C7 89.3(10) 33_575 .
C7 C6 C7 89.3(10) 47_656 24_676
C7 C6 C7 59.4(9) 33_575 24_676
C7 C6 C7 118.6(11) . 24_676
C7 C6 C5 120.7(6) 47_656 .
C7 C6 C5 120.7(6) 33_575 .
C7 C6 C5 120.7(6) . .
C7 C6 C5 120.7(6) 24_676 .
C6 C7 C8 124.0(10) . .
C9 C8 C7 109.7(10) . .
C9 C8 C7 87.3(7) . 47_656
C7 C8 C7 44.0(7) . 47_656
C8 C9 C8 51.2(10) 47_656 .
C8 C9 C8 132.0(12) 47_656 33_575
C8 C9 C8 107.2(11) . 33_575
C8 C9 C8 107.2(11) 47_656 24_676
C8 C9 C8 132.0(12) . 24_676
C8 C9 C8 51.2(10) 33_575 24_676
C8 C9 C10 114.0(6) 47_656 .
C8 C9 C10 114.0(6) . .
C8 C9 C10 114.0(6) 33_575 .
C8 C9 C10 114.0(6) 24_676 .
C11 C10 C11 124.7(7) . 47_656
C11 C10 C9 117.7(4) . .
C11 C10 C9 117.7(4) 47_656 .
N1 C11 C12 108.9(6) . .
N1 C11 C10 125.7(5) . .
C12 C11 C10 125.3(6) . .
C12 C12 C11 108.0(4) 3_675 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 O2 2.1358(19) 26_467
Zr1 O2 2.1358(19) 4_465
Zr1 O2 2.1358(18) 27_557
Zr1 O2 2.1358(18) .
Zr1 O1 2.2271(17) .
Zr1 O1 2.2272(18) 5_575
Zr1 O1 2.2272(17) 27_557
Zr1 O1 2.2272(17) 7_557
Zr1 Zr1 3.5048(4) 26_467
Zr1 Zr1 3.5048(4) 8_456
Zr1 Zr1 3.5048(4) 32_676
Zr1 Zr1 3.5048(4) 2_665
O1 C1 1.288(3) .
O2 Zr1 2.1358(18) 32_676
O2 Zr1 2.1358(18) 2_665
N1 C11 1.377(6) 3_675
N1 C11 1.378(6) .
C1 O1 1.288(3) 47_656
C1 C2 1.500(5) .
C2 C3 1.324(5) 47_656
C2 C3 1.324(5) .
C3 C4 1.411(7) .
C4 C5 1.362(7) .
C5 C4 1.362(7) 47_656
C5 C6 1.465(10) .
C6 C7 1.392(10) 47_656
C6 C7 1.392(10) 33_575
C6 C7 1.392(10) .
C6 C7 1.392(10) 24_676
C7 C8 1.496(13) .
C8 C9 1.420(11) .
C8 C7 1.983(13) 47_656
C9 C8 1.420(11) 47_656
C9 C8 1.420(11) 33_575
C9 C8 1.420(11) 24_676
C9 C10 1.533(10) .
C10 C11 1.405(7) .
C10 C11 1.405(7) 47_656
C11 C12 1.406(7) .
C12 C12 1.334(12) 3_675
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 -0.012 -0.009 0.358 12892 529 ' '
