#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:36:37 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180441 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/10/7211032.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_7211032
loop_
_publ_author_name
'Bon, Volodymyr'
'Senkovska, Irena'
'Weiss, Manfred S.'
'Kaskel, Stefan'
_publ_section_title
;
 Tailoring of network dimensionality and porosity adjustment in Zr- and
 Hf-based MOFs
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              9572
_journal_paper_doi               10.1039/c3ce41121d
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C40 H24 O32 Zr6'
_chemical_formula_weight         1563.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           67
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2a 2'
_symmetry_space_group_name_H-M   'C m m a'
_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                   22.530(5)
_cell_length_b                   25.380(5)
_cell_length_c                   16.900(3)
_cell_measurement_reflns_used    624
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.45
_cell_measurement_theta_min      2.97
_cell_volume                     9664(3)
_computing_cell_refinement       XDS
_computing_data_collection       'marCCD 1994-2002'
_computing_data_reduction        XDS
_computing_molecular_graphics    'Diamond 3.1'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.765
_diffrn_measured_fraction_theta_max 0.765
_diffrn_measurement_device_type  'MX-225 CCD'
_diffrn_measurement_method       'Δφ scans'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.88561
_diffrn_reflns_av_R_equivalents  0.1478
_diffrn_reflns_av_sigmaI/netI    0.1426
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12363
_diffrn_reflns_theta_full        30.14
_diffrn_reflns_theta_max         30.14
_diffrn_reflns_theta_min         2.13
_diffrn_source                   synchrotron
_diffrn_source_type              'BESSY BL MX-14.2'
_exptl_absorpt_coefficient_mu    1.208
_exptl_absorpt_correction_T_max  0.9880
_exptl_absorpt_correction_T_min  0.9421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   XDS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3040
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_platon_squeeze_details
;
;
_refine_diff_density_max         1.831
_refine_diff_density_min         -2.795
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.527
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         2979
_refine_ls_number_restraints     94
_refine_ls_restrained_S_all      1.525
_refine_ls_R_factor_all          0.1512
_refine_ls_R_factor_gt           0.1230
_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          0.3064
_refine_ls_wR_factor_ref         0.3232
_reflns_number_gt                1749
_reflns_number_total             2979
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41121d.txt
_cod_data_source_block           cmma-sr
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      Cmma
_cod_database_code               7211032
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z'
'-x, y+1/2, -z'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z'
'-x+1/2, y+1, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z'
'x, -y-1/2, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z'
'x+1/2, -y, z'
'-x+1/2, y+1/2, z'
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 0.0000 0.34822(13) 0.12318(13) 0.0275(8) Uani 0.72 2 d SP
Zr2 Zr 0.0000 0.2500 -0.02406(13) 0.0242(9) Uani 0.72 4 d SP
Zr3 Zr 0.11012(7) 0.2500 0.12415(10) 0.0243(7) Uani 0.72 2 d SP
Zr4 Zr 0.0000 0.2500 0.27235(14) 0.0328(11) Uani 0.72 4 d SP
O1 O 0.0547(5) 0.2993(7) 0.1981(6) 0.128(7) Uani 1 1 d .
O2 O 0.0516(5) 0.2985(6) 0.0509(6) 0.120(6) Uani 1 1 d .
O3 O 0.1601(5) 0.2500 0.2380(6) 0.076(5) Uani 1 2 d S
O4 O 0.0932(6) 0.2500 0.3284(7) 0.078(5) Uani 1 2 d S
O5 O 0.1578(4) 0.3269(5) 0.1252(4) 0.070(3) Uani 1 1 d .
O6 O 0.0906(4) 0.3892(5) 0.1228(5) 0.083(3) Uani 1 1 d .
O7 O 0.1610(4) 0.2500 0.0155(6) 0.063(4) Uani 1 2 d S
O8 O 0.0000 0.4038(10) 0.0190(8) 0.129(9) Uani 1 2 d S
O9 O 0.0000 0.3118(8) 0.3543(6) 0.088(6) Uani 1 2 d S
O10 O 0.0000 0.4079(8) 0.2224(6) 0.099(7) Uani 1 2 d S
O11 O -0.0917(6) 0.2500 -0.0822(8) 0.196(15) Uani 1 2 d S
O12 O 0.0000 0.3077(11) -0.1143(7) 0.131(9) Uani 1 2 d S
C1 C 0.1464(8) 0.2500 0.3063(9) 0.083(6) Uani 1 2 d SU
C2 C 0.1915(8) 0.2500 0.3708(9) 0.086(5) Uani 1 2 d SU
C3 C 0.2522(8) 0.2500 0.3491(11) 0.096(5) Uani 1 2 d SU
H3 H 0.2634 0.2500 0.2961 0.115 Uiso 1 2 calc SR
C4 C 0.2935(8) 0.2500 0.4071(11) 0.096(6) Uani 1 2 d SU
H4 H 0.3332 0.2500 0.3921 0.115 Uiso 1 2 calc SR
C5 C 0.1759(8) 0.2500 0.4524(10) 0.096(5) Uani 1 2 d SU
H5 H 0.1361 0.2500 0.4668 0.115 Uiso 1 2 calc SR
C6 C 0.2193(7) 0.2500 0.5108(10) 0.095(6) Uani 1 2 d SU
C7 C 0.1427(6) 0.3758(7) 0.1229(8) 0.065(3) Uani 1 1 d U
C8 C 0.1897(7) 0.4148(8) 0.1186(9) 0.083(3) Uani 1 1 d U
C9 C 0.1745(7) 0.4683(8) 0.1144(9) 0.089(3) Uani 1 1 d U
H9 H 0.1348 0.4782 0.1115 0.106 Uiso 1 1 calc R
C10 C 0.2204(7) 0.5081(8) 0.1147(10) 0.087(4) Uani 1 1 d U
C11 C 0.2488(7) 0.3991(10) 0.1141(9) 0.111(4) Uani 1 1 d U
H11 H 0.2582 0.3635 0.1155 0.133 Uiso 1 1 calc R
C12 C 0.2952(8) 0.4376(11) 0.1074(12) 0.122(5) Uani 1 1 d U
H12 H 0.3344 0.4274 0.0986 0.146 Uiso 1 1 calc R
C13 C 0.1433(8) 0.2500 -0.0581(10) 0.101(9) Uani 1 2 d SU
C14 C 0.1931(10) 0.2500 -0.1217(11) 0.112(9) Uani 1 2 d SU
H14A H 0.1833 0.2253 -0.1627 0.168 Uiso 0.50 1 calc PR
H14B H 0.2301 0.2401 -0.0976 0.168 Uiso 0.50 1 calc PR
H14C H 0.1967 0.2846 -0.1440 0.168 Uiso 0.50 1 calc PR
Zr2B Zr 0.0000 0.2795(5) -0.0248(5) 0.0242(9) Uani 0.14 2 d SP
Zr4B Zr 0.0000 0.2802(6) 0.2750(5) 0.0328(11) Uani 0.14 2 d SP
Zr3B Zr 0.1103(3) 0.2792(3) 0.1260(4) 0.0243(7) Uani 0.14 1 d P
Zr1A Zr 0.0000 0.3187(5) 0.1231(8) 0.0275(8) Uani 0.14 2 d SPU
Zr1B Zr 0.0000 0.3761(6) 0.1276(9) 0.027(2) Uani 0.14 2 d SPU
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0060 0.0030 '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'
O O 0.0180 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -1.2060 0.8400 '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 67.0(6) 12 .
O2 Zr1 O1 71.3(5) 12 12
O2 Zr1 O1 108.1(7) . 12
O2 Zr1 O1 108.1(7) 12 .
O2 Zr1 O1 71.3(5) . .
O1 Zr1 O1 69.6(6) 12 .
O2 Zr1 O8 85.5(6) 12 .
O2 Zr1 O8 85.5(6) . .
O1 Zr1 O8 144.8(3) 12 .
O1 Zr1 O8 144.8(3) . .
O2 Zr1 O10 146.3(3) 12 .
O2 Zr1 O10 146.3(3) . .
O1 Zr1 O10 87.2(5) 12 .
O1 Zr1 O10 87.2(5) . .
O8 Zr1 O10 99.3(7) . .
O2 Zr1 O6 139.7(4) 12 .
O2 Zr1 O6 77.2(5) . .
O1 Zr1 O6 140.5(4) 12 .
O1 Zr1 O6 75.8(5) . .
O8 Zr1 O6 73.4(3) . .
O10 Zr1 O6 72.4(3) . .
O2 Zr1 O6 77.2(5) 12 12
O2 Zr1 O6 139.7(4) . 12
O1 Zr1 O6 75.8(5) 12 12
O1 Zr1 O6 140.5(4) . 12
O8 Zr1 O6 73.4(3) . 12
O10 Zr1 O6 72.4(3) . 12
O6 Zr1 O6 126.0(6) . 12
O12 Zr2 O12 87.7(11) . 2
O12 Zr2 O2 91.6(6) . .
O12 Zr2 O2 146.7(3) 2 .
O12 Zr2 O2 91.6(6) . 12
O12 Zr2 O2 146.7(3) 2 12
O2 Zr2 O2 66.7(5) . 12
O12 Zr2 O2 146.7(3) . 2
O12 Zr2 O2 91.6(6) 2 2
O2 Zr2 O2 106.4(8) . 2
O2 Zr2 O2 71.2(7) 12 2
O12 Zr2 O2 146.7(3) . 11_565
O12 Zr2 O2 91.6(6) 2 11_565
O2 Zr2 O2 71.2(7) . 11_565
O2 Zr2 O2 106.4(8) 12 11_565
O2 Zr2 O2 66.7(5) 2 11_565
O12 Zr2 O11 72.0(3) . 2
O12 Zr2 O11 72.0(3) 2 2
O2 Zr2 O11 76.2(4) . 2
O2 Zr2 O11 138.9(3) 12 2
O2 Zr2 O11 138.9(3) 2 2
O2 Zr2 O11 76.2(4) 11_565 2
O12 Zr2 O11 72.0(3) . .
O12 Zr2 O11 72.0(3) 2 .
O2 Zr2 O11 138.9(3) . .
O2 Zr2 O11 76.2(4) 12 .
O2 Zr2 O11 76.2(4) 2 .
O2 Zr2 O11 138.9(3) 11_565 .
O11 Zr2 O11 129.1(7) 2 .
O1 Zr3 O1 70.6(8) . 11_565
O1 Zr3 O7 142.7(3) . .
O1 Zr3 O7 142.7(3) 11_565 .
O1 Zr3 O2 107.7(6) . 11_565
O1 Zr3 O2 69.7(4) 11_565 11_565
O7 Zr3 O2 80.8(4) . 11_565
O1 Zr3 O2 69.7(4) . .
O1 Zr3 O2 107.7(6) 11_565 .
O7 Zr3 O2 80.8(4) . .
O2 Zr3 O2 68.5(7) 11_565 .
O1 Zr3 O5 141.3(4) . 11_565
O1 Zr3 O5 76.6(5) 11_565 11_565
O7 Zr3 O5 75.6(2) . 11_565
O2 Zr3 O5 78.6(5) 11_565 11_565
O2 Zr3 O5 142.0(4) . 11_565
O1 Zr3 O5 76.6(5) . .
O1 Zr3 O5 141.3(4) 11_565 .
O7 Zr3 O5 75.6(2) . .
O2 Zr3 O5 142.0(4) 11_565 .
O2 Zr3 O5 78.6(5) . .
O5 Zr3 O5 122.3(5) 11_565 .
O1 Zr3 O3 78.1(4) . .
O1 Zr3 O3 78.1(4) 11_565 .
O7 Zr3 O3 117.7(4) . .
O2 Zr3 O3 142.4(3) 11_565 .
O2 Zr3 O3 142.4(3) . .
O5 Zr3 O3 75.5(2) 11_565 .
O5 Zr3 O3 75.5(2) . .
O9 Zr4 O9 97.1(8) 2 .
O9 Zr4 O1 87.2(5) 2 2
O9 Zr4 O1 145.0(3) . 2
O9 Zr4 O1 145.0(3) 2 12
O9 Zr4 O1 87.2(5) . 12
O1 Zr4 O1 70.8(8) 2 12
O9 Zr4 O1 87.2(5) 2 11_565
O9 Zr4 O1 145.0(3) . 11_565
O1 Zr4 O1 69.7(6) 2 11_565
O1 Zr4 O1 108.9(7) 12 11_565
O9 Zr4 O1 145.0(3) 2 .
O9 Zr4 O1 87.2(5) . .
O1 Zr4 O1 108.9(7) 2 .
O1 Zr4 O1 69.7(6) 12 .
O1 Zr4 O1 70.8(8) 11_565 .
O9 Zr4 O4 74.2(3) 2 2
O9 Zr4 O4 74.2(3) . 2
O1 Zr4 O4 73.7(4) 2 2
O1 Zr4 O4 73.7(4) 12 2
O1 Zr4 O4 139.4(4) 11_565 2
O1 Zr4 O4 139.4(4) . 2
O9 Zr4 O4 74.2(3) 2 .
O9 Zr4 O4 74.2(3) . .
O1 Zr4 O4 139.4(4) 2 .
O1 Zr4 O4 139.4(4) 12 .
O1 Zr4 O4 73.7(4) 11_565 .
O1 Zr4 O4 73.7(4) . .
O4 Zr4 O4 131.4(7) 2 .
Zr4 O1 Zr1 110.4(5) . .
Zr4 O1 Zr3 109.3(7) . .
Zr1 O1 Zr3 108.9(4) . .
Zr1 O2 Zr2 113.1(5) . .
Zr1 O2 Zr3 110.0(4) . .
Zr2 O2 Zr3 110.0(7) . .
C1 O3 Zr3 134.6(11) . .
C1 O4 Zr4 138.4(10) . .
C7 O5 Zr3 135.7(9) . .
C7 O6 Zr1 136.9(12) . .
C13 O7 Zr3 130.3(10) . .
C13 O11 Zr2 135.3(11) 2 .
O3 C1 O4 122.4(15) . .
O3 C1 C2 122.0(16) . .
O4 C1 C2 115.6(14) . .
C3 C2 C5 119.4(15) . .
C3 C2 C1 117.9(15) . .
C5 C2 C1 122.7(16) . .
C4 C3 C2 118.4(17) . .
C4 C3 H3 120.8 . .
C2 C3 H3 120.8 . .
C3 C4 C6 124.7(16) . 13_556
C3 C4 H4 117.6 . .
C6 C4 H4 117.6 13_556 .
C6 C5 C2 120.9(17) . .
C6 C5 H5 119.5 . .
C2 C5 H5 119.5 . .
C5 C6 C4 123.5(16) . 13_556
C5 C6 C6 120(2) . 13_556
C4 C6 C6 116.5(17) 13_556 13_556
O6 C7 O5 121.5(15) . .
O6 C7 C8 120.8(16) . .
O5 C7 C8 117.7(13) . .
C11 C8 C9 120.6(16) . .
C11 C8 C7 120.3(19) . .
C9 C8 C7 118.9(14) . .
C8 C9 C10 120.1(16) . .
C8 C9 H9 119.9 . .
C10 C9 H9 119.9 . .
C10 C10 C12 121(2) 6 6
C10 C10 C9 118(2) 6 .
C12 C10 C9 119.8(17) 6 .
C8 C11 C12 120(2) . .
C8 C11 H11 119.8 . .
C12 C11 H11 119.8 . .
C10 C12 C11 118.0(18) 6 .
C10 C12 H12 121.0 6 .
C11 C12 H12 121.0 . .
O11 C13 O7 127.0(14) 2 .
O11 C13 C14 116.9(17) 2 .
O7 C13 C14 116.0(17) . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 O2 2.106(10) 12
Zr1 O2 2.106(10) .
Zr1 O1 2.160(11) 12
Zr1 O1 2.160(11) .
Zr1 O8 2.26(2) .
Zr1 O10 2.259(18) .
Zr1 O6 2.291(11) .
Zr1 O6 2.291(11) 12
Zr2 O12 2.11(2) .
Zr2 O12 2.11(2) 2
Zr2 O2 2.115(12) .
Zr2 O2 2.115(12) 12
Zr2 O2 2.115(12) 2
Zr2 O2 2.115(12) 11_565
Zr2 O11 2.287(13) 2
Zr2 O11 2.287(13) .
Zr3 O1 2.164(12) .
Zr3 O1 2.164(12) 11_565
Zr3 O7 2.164(10) .
Zr3 O2 2.188(11) 11_565
Zr3 O2 2.188(11) .
Zr3 O5 2.229(12) 11_565
Zr3 O5 2.229(12) .
Zr3 O3 2.230(10) .
Zr4 O9 2.092(16) 2
Zr4 O9 2.092(16) .
Zr4 O1 2.159(12) 2
Zr4 O1 2.159(12) 12
Zr4 O1 2.159(12) 11_565
Zr4 O1 2.159(12) .
Zr4 O4 2.304(12) 2
Zr4 O4 2.304(12) .
O3 C1 1.195(18) .
O4 C1 1.255(19) .
O5 C7 1.287(19) .
O6 C7 1.221(17) .
O7 C13 1.31(2) .
O11 C13 1.23(2) 2
C1 C2 1.49(2) .
C2 C3 1.42(3) .
C2 C5 1.42(2) .
C3 C4 1.35(2) .
C3 H3 0.9300 .
C4 C6 1.42(2) 13_556
C4 H4 0.9300 .
C5 C6 1.39(2) .
C5 H5 0.9300 .
C6 C4 1.42(2) 13_556
C6 C6 1.43(3) 13_556
C7 C8 1.45(2) .
C8 C11 1.39(2) .
C8 C9 1.40(3) .
C9 C10 1.45(2) .
C9 H9 0.9300 .
C10 C10 1.39(3) 6
C10 C12 1.43(3) 6
C11 C12 1.44(3) .
C11 H11 0.9300 .
C12 C10 1.43(3) 6
C12 H12 0.9300 .
C13 O11 1.23(2) 2
C13 C14 1.55(2) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
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 0.015 0.005 -0.031 5177 1774 ' '
