#------------------------------------------------------------------------------
#$Date: 2016-02-18 16:37:37 +0100 (jue 18 de feb de 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/89/1518957.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_1518957
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 H124 Cu3 N12 O32 Zr6'
_chemical_formula_weight         4137.20
_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                   25.4213(2)
_cell_length_b                   25.4213(2)
_cell_length_c                   25.4213(2)
_cell_measurement_reflns_used    2990
_cell_measurement_temperature    293.00(10)
_cell_measurement_theta_max      72.9050
_cell_measurement_theta_min      3.8700
_cell_volume                     16428.3(2)
_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 0.998
_diffrn_measured_fraction_theta_max 0.985
_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_R_equivalents  0.0683
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16152
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.150
_diffrn_reflns_theta_min         3.888
_exptl_absorpt_coefficient_mu    1.032
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94100
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    0.418
_exptl_crystal_description       cubic
_exptl_crystal_F_000             2087
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.514
_refine_diff_density_min         -1.605
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         3192
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.435
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0633
_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)+(0.1103P)²+9.8505P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1814
_refine_ls_wR_factor_ref         0.1913
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2496
_reflns_number_total             3192
_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        16428.3(4)
_cod_database_code               1518957
#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.
;
_platon_squeeze_void_probe_radius 1.20
_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 0.5000 0.40255(2) 0.5000 0.0165(2) Uani 1 8 d S T P
Cu1 Cu 1.0000 0.0000 0.5000 0.154(2) Uani 1 16 d S TU P
O1 O 0.45064(16) 0.45064(16) 0.45064(16) 0.0504(17) Uani 1 6 d S T P
O2 O 0.57680(12) 0.35949(11) 0.5000 0.0355(7) Uani 1 2 d S T P
N1 N 0.9218(3) 0.0000 0.5000 0.131(5) Uani 1 4 d S TU P
C1 C 0.62437(16) 0.37563(16) 0.5000 0.0363(13) Uani 1 4 d S T P
C2 C 0.66609(19) 0.33391(19) 0.5000 0.056(2) Uani 1 4 d S T P
C3 C 0.6537(3) 0.2833(3) 0.5000 0.152(6) Uani 1 2 d S T P
H3 H 0.6177 0.2733 0.5000 0.182 Uiso 1 2 calc R U P
C4 C 0.6918(3) 0.2448(3) 0.5000 0.148(5) Uani 1 2 d S TU P
H4 H 0.6815 0.2089 0.5000 0.177 Uiso 1 2 calc R U P
C5 C 0.7433(2) 0.2567(2) 0.5000 0.095(4) Uani 1 4 d S TU P
C6 C 0.7855(2) 0.2145(2) 0.5000 0.149(8) Uani 1 4 d S T P
C7 C 0.7864(4) 0.1776(4) 0.5377(7) 0.175(10) Uani 0.5 1 d . . P
H7 H 0.7714 0.1471 0.5533 0.210 Uiso 0.5 1 calc R U P
C9 C 0.8628(3) 0.1372(3) 0.5000 0.114(5) Uani 1 4 d S TU P
C10 C 0.9048(3) 0.0952(3) 0.5000 0.124(5) Uani 1 4 d S TU P
C11 C 0.8902(3) 0.0427(3) 0.5000 0.138(4) Uani 1 2 d S TU P
C12 C 0.8357(3) 0.0263(3) 0.5000 0.151(4) Uani 1 2 d S TU P
H12 H 0.8057 0.0486 0.5000 0.181 Uiso 1 2 calc R U P
C8 C 0.8260(5) 0.1399(4) 0.5444(7) 0.151(6) Uani 0.5 1 d . U P
H8 H 0.8263 0.1027 0.5477 0.182 Uiso 0.5 1 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'
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 Zr1 O1 110.9(4) 28_656 .
O1 Zr1 O1 71.22(18) 28_656 27_556
O1 Zr1 O1 71.22(18) . 27_556
O1 Zr1 O1 71.22(18) 28_656 2_655
O1 Zr1 O1 71.22(18) . 2_655
O1 Zr1 O1 110.9(4) 27_556 2_655
O1 Zr1 O2 141.75(3) 28_656 8_556
O1 Zr1 O2 76.68(15) . 8_556
O1 Zr1 O2 141.75(3) 27_556 8_556
O1 Zr1 O2 76.68(15) 2_655 8_556
O1 Zr1 O2 141.75(3) 28_656 30_655
O1 Zr1 O2 76.68(15) . 30_655
O1 Zr1 O2 76.68(15) 27_556 30_655
O1 Zr1 O2 141.75(3) 2_655 30_655
O2 Zr1 O2 76.16(7) 8_556 30_655
O1 Zr1 O2 76.68(15) 28_656 10_655
O1 Zr1 O2 141.75(3) . 10_655
O1 Zr1 O2 76.68(15) 27_556 10_655
O1 Zr1 O2 141.75(3) 2_655 10_655
O2 Zr1 O2 121.44(16) 8_556 10_655
O2 Zr1 O2 76.16(7) 30_655 10_655
O1 Zr1 O2 76.68(15) 28_656 .
O1 Zr1 O2 141.75(3) . .
O1 Zr1 O2 141.75(3) 27_556 .
O1 Zr1 O2 76.68(15) 2_655 .
O2 Zr1 O2 76.16(7) 8_556 .
O2 Zr1 O2 121.44(16) 30_655 .
O2 Zr1 O2 76.16(7) 10_655 .
O1 Zr1 Zr1 35.62(9) 28_656 29_656
O1 Zr1 Zr1 90.61(16) . 29_656
O1 Zr1 Zr1 35.62(9) 27_556 29_656
O1 Zr1 Zr1 90.61(16) 2_655 29_656
O2 Zr1 Zr1 164.28(8) 8_556 29_656
O2 Zr1 Zr1 110.23(5) 30_655 29_656
O2 Zr1 Zr1 74.28(8) 10_655 29_656
O2 Zr1 Zr1 110.23(5) . 29_656
O1 Zr1 Zr1 35.62(9) 28_656 2_655
O1 Zr1 Zr1 90.61(16) . 2_655
O1 Zr1 Zr1 90.61(16) 27_556 2_655
O1 Zr1 Zr1 35.62(9) 2_655 2_655
O2 Zr1 Zr1 110.23(5) 8_556 2_655
O2 Zr1 Zr1 164.28(8) 30_655 2_655
O2 Zr1 Zr1 110.23(5) 10_655 2_655
O2 Zr1 Zr1 74.28(8) . 2_655
Zr1 Zr1 Zr1 60.0 29_656 2_655
O1 Zr1 Zr1 90.61(16) 28_656 26_566
O1 Zr1 Zr1 35.62(9) . 26_566
O1 Zr1 Zr1 35.62(9) 27_556 26_566
O1 Zr1 Zr1 90.61(16) 2_655 26_566
O2 Zr1 Zr1 110.23(5) 8_556 26_566
O2 Zr1 Zr1 74.28(8) 30_655 26_566
O2 Zr1 Zr1 110.23(5) 10_655 26_566
O2 Zr1 Zr1 164.28(8) . 26_566
Zr1 Zr1 Zr1 60.0 29_656 26_566
Zr1 Zr1 Zr1 90.000(1) 2_655 26_566
O1 Zr1 Zr1 90.61(16) 28_656 5_565
O1 Zr1 Zr1 35.62(9) . 5_565
O1 Zr1 Zr1 90.61(16) 27_556 5_565
O1 Zr1 Zr1 35.62(9) 2_655 5_565
O2 Zr1 Zr1 74.28(8) 8_556 5_565
O2 Zr1 Zr1 110.23(5) 30_655 5_565
O2 Zr1 Zr1 164.28(8) 10_655 5_565
O2 Zr1 Zr1 110.23(5) . 5_565
Zr1 Zr1 Zr1 90.000(1) 29_656 5_565
Zr1 Zr1 Zr1 60.0 2_655 5_565
Zr1 Zr1 Zr1 60.0 26_566 5_565
N1 Cu1 N1 180.0 26_666 2_645
N1 Cu1 N1 90.000(1) 26_666 25_756
N1 Cu1 N1 90.0 2_645 25_756
N1 Cu1 N1 90.0 26_666 .
N1 Cu1 N1 90.000(1) 2_645 .
N1 Cu1 N1 180.0 25_756 .
Zr1 O1 Zr1 108.76(18) . 5_565
Zr1 O1 Zr1 108.76(18) . 26_566
Zr1 O1 Zr1 108.76(18) 5_565 26_566
C1 O2 Zr1 132.0(3) . .
C11 N1 C11 107.0(8) . 6_556
C11 N1 Cu1 126.5(4) . .
C11 N1 Cu1 126.5(4) 6_556 .
O2 C1 O2 127.5(5) . 43_665
O2 C1 C2 116.3(3) . .
O2 C1 C2 116.3(3) 43_665 .
C3 C2 C3 117.6(8) . 43_665
C3 C2 C1 121.2(4) . .
C3 C2 C1 121.2(4) 43_665 .
C2 C3 C4 121.5(7) . .
C5 C4 C3 121.7(8) . .
C4 C5 C4 116.1(9) . 43_665
C4 C5 C6 121.9(4) . .
C4 C5 C6 121.9(4) 43_665 .
C7 C6 C7 57.7(12) . 43_665
C7 C6 C7 91.3(14) . 27_556
C7 C6 C7 119.3(13) 43_665 27_556
C7 C6 C7 119.3(13) . 20_666
C7 C6 C7 91.3(15) 43_665 20_666
C7 C6 C7 57.7(12) 27_556 20_666
C7 C6 C5 120.4(7) . .
C7 C6 C5 120.4(7) 43_665 .
C7 C6 C5 120.4(7) 27_556 .
C7 C6 C5 120.4(7) 20_666 .
C7 C7 C6 61.1(6) 43_665 .
C7 C7 C8 88.6(7) 43_665 .
C6 C7 C8 125.2(14) . .
C7 C7 C8 48.0(5) 43_665 43_665
C6 C7 C8 96.6(9) . 43_665
C8 C7 C8 40.6(9) . 43_665
C7 C7 C7 90.005(2) 43_665 27_556
C6 C7 C7 44.4(7) . 27_556
C8 C7 C7 97.0(11) . 27_556
C8 C7 C7 95.2(8) 43_665 27_556
C8 C9 C8 100.6(13) 43_665 20_666
C8 C9 C8 122.1(12) 43_665 27_556
C8 C9 C8 49.3(11) 20_666 27_556
C8 C9 C8 49.3(11) 43_665 .
C8 C9 C8 122.1(12) 20_666 .
C8 C9 C8 100.6(13) 27_556 .
C8 C9 C10 118.9(6) 43_665 .
C8 C9 C10 118.9(6) 20_666 .
C8 C9 C10 118.9(6) 27_556 .
C8 C9 C10 118.9(6) . .
C11 C10 C11 121.2(9) . 43_665
C11 C10 C9 119.4(4) . .
C11 C10 C9 119.4(4) 43_665 .
N1 C11 C10 127.9(7) . .
N1 C11 C12 109.8(6) . .
C10 C11 C12 122.3(7) . .
C12 C12 C11 106.7(4) 6_556 .
C8 C8 C7 91.4(7) 43_665 .
C8 C8 C9 65.3(5) 43_665 .
C7 C8 C9 113.4(14) . .
C8 C8 C7 48.0(5) 43_665 43_665
C7 C8 C7 43.4(8) . 43_665
C9 C8 C7 90.5(9) . 43_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 O1 2.155(3) 28_656
Zr1 O1 2.155(2) .
Zr1 O1 2.155(2) 27_556
Zr1 O1 2.155(3) 2_655
Zr1 O2 2.238(3) 8_556
Zr1 O2 2.238(3) 30_655
Zr1 O2 2.238(3) 10_655
Zr1 O2 2.238(3) .
Zr1 Zr1 3.5033(8) 29_656
Zr1 Zr1 3.5033(8) 2_655
Zr1 Zr1 3.5033(8) 26_566
Zr1 Zr1 3.5033(8) 5_565
Cu1 N1 1.989(7) 26_666
Cu1 N1 1.989(7) 2_645
Cu1 N1 1.989(7) 25_756
Cu1 N1 1.989(7) .
O1 Zr1 2.155(3) 5_565
O1 Zr1 2.155(2) 26_566
O2 C1 1.277(4) .
N1 C11 1.350(8) .
N1 C11 1.350(8) 6_556
C1 O2 1.277(4) 43_665
C1 C2 1.500(9) .
C2 C3 1.325(8) .
C2 C3 1.325(8) 43_665
C3 C4 1.379(9) .
C4 C5 1.343(9) .
C5 C4 1.343(9) 43_665
C5 C6 1.519(11) .
C6 C7 1.342(14) .
C6 C7 1.342(14) 43_665
C6 C7 1.342(14) 27_556
C6 C7 1.342(14) 20_666
C7 C7 1.30(2) 43_665
C7 C8 1.400(14) .
C7 C8 1.883(15) 43_665
C7 C7 1.92(4) 27_556
C9 C8 1.468(15) 43_665
C9 C8 1.468(15) 20_666
C9 C8 1.468(15) 27_556
C9 C8 1.468(15) .
C9 C10 1.510(13) .
C10 C11 1.385(8) .
C10 C11 1.385(8) 43_665
C11 C12 1.446(9) .
C12 C12 1.340(15) 6_556
C8 C8 1.22(2) 43_665
C8 C7 1.883(15) 43_665
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 -0.005 -0.003 -0.003 13161 1119 ' '
