#------------------------------------------------------------------------------
#$Date: 2015-06-05 06:11:43 +0300 (Fri, 05 Jun 2015) $
#$Revision: 138161 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/30/4343008.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_4343008
loop_
_publ_author_name
'Li, Bijian'
'Gui, Bo'
'Hu, Guiping'
'Yuan, Daqiang'
'Wang, Cheng'
_publ_section_title
;
 Postsynthetic Modification of an Alkyne-Tagged Zirconium Metal-Organic
 Framework via a "Click" Reaction.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5139
_journal_page_last               5141
_journal_paper_doi               10.1021/acs.inorgchem.5b00535
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C72 H38 O16 Zr3'
_chemical_formula_weight         1432.68
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.7304(6)
_cell_length_b                   32.7304(6)
_cell_length_c                   32.7304(6)
_cell_measurement_temperature    100(2)
_cell_volume                     35063.4(11)
_computing_cell_refinement       'HKL2000 (Z. Otwinowski and W. Minor, 1997)'
_computing_data_collection
; 
marccd, control software for MarCCD-165 detector
;
_computing_data_reduction        'HKL2000 (Z. Otwinowski and W. Minor, 1997)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type
; 
Beijing Synchrotron Radiation Facility, beam line station 
3W1A equipped with a MarCCD-165 detector (the monochrome 
x-ray source is produced by accelerator and selected by 
a double crystal monochromator)
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.800
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0112
_diffrn_reflns_laue_measured_fraction_full 0.993
_diffrn_reflns_laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            29238
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        28.685
_diffrn_reflns_theta_max         29.535
_diffrn_reflns_theta_min         3.054
_exptl_absorpt_coefficient_mu    0.257
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.543
_exptl_crystal_description       prism
_exptl_crystal_F_000             5744
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.776
_refine_diff_density_min         -1.079
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       0.0009(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.549
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_reflns         1720
_refine_ls_number_restraints     116
_refine_ls_restrained_S_all      1.539
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0979
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3164
_refine_ls_wR_factor_ref         0.3256
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1522
_reflns_number_total             1720
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b00535_si_002.cif
_cod_data_source_block           ZrMOF
_cod_depositor_comments          'Adding full bibliography for 4343008.cif.'
_cod_original_cell_volume        35063.4(19)
_cod_database_code               4343008
_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.
;
_shelx_estimated_absorpt_t_min   0.980
_shelx_estimated_absorpt_t_max   0.987
_platon_squeeze_void_probe_radius 1.20
_shelxl_version_number           2014-3
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+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'y, -x+1/2, z+1/2'
'x, -z+1/2, y+1/2'
'x, -y+1/2, -z+1/2'
'x, z+1/2, -y+1/2'
'z, y+1/2, -x+1/2'
'-x, y+1/2, -z+1/2'
'-z, y+1/2, x+1/2'
'z, x+1/2, y+1/2'
'y, z+1/2, x+1/2'
'-y, -z+1/2, x+1/2'
'z, -x+1/2, -y+1/2'
'-y, z+1/2, -x+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, -z+1/2, -x+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'
'z, -y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-y+1/2, x, z+1/2'
'-x+1/2, -y, z+1/2'
'y+1/2, -x, z+1/2'
'x+1/2, -z, y+1/2'
'x+1/2, -y, -z+1/2'
'x+1/2, z, -y+1/2'
'z+1/2, y, -x+1/2'
'-x+1/2, y, -z+1/2'
'-z+1/2, y, x+1/2'
'z+1/2, x, y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, -z, x+1/2'
'z+1/2, -x, -y+1/2'
'-y+1/2, z, -x+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, 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'
'z+1/2, -y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-y+1/2, x+1/2, z'
'-x+1/2, -y+1/2, z'
'y+1/2, -x+1/2, z'
'x+1/2, -z+1/2, y'
'x+1/2, -y+1/2, -z'
'x+1/2, z+1/2, -y'
'z+1/2, y+1/2, -x'
'-x+1/2, y+1/2, -z'
'-z+1/2, y+1/2, x'
'z+1/2, x+1/2, y'
'y+1/2, z+1/2, x'
'-y+1/2, -z+1/2, x'
'z+1/2, -x+1/2, -y'
'-y+1/2, z+1/2, -x'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, -z+1/2, -x'
'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'
'z+1/2, -y+1/2, x'
'-z+1/2, -y+1/2, -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'
'-x, -y+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'-y, x+1/2, -z+1/2'
'-x, z+1/2, -y+1/2'
'-x, y+1/2, z+1/2'
'-x, -z+1/2, y+1/2'
'-z, -y+1/2, x+1/2'
'x, -y+1/2, z+1/2'
'z, -y+1/2, -x+1/2'
'-z, -x+1/2, -y+1/2'
'-y, -z+1/2, -x+1/2'
'y, z+1/2, -x+1/2'
'-z, x+1/2, y+1/2'
'y, -z+1/2, x+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, z+1/2, x+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'
'-z, y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'y+1/2, -x, -z+1/2'
'x+1/2, y, -z+1/2'
'-y+1/2, x, -z+1/2'
'-x+1/2, z, -y+1/2'
'-x+1/2, y, z+1/2'
'-x+1/2, -z, y+1/2'
'-z+1/2, -y, x+1/2'
'x+1/2, -y, z+1/2'
'z+1/2, -y, -x+1/2'
'-z+1/2, -x, -y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, z, -x+1/2'
'-z+1/2, x, y+1/2'
'y+1/2, -z, x+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, -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'
'-z+1/2, y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'y+1/2, -x+1/2, -z'
'x+1/2, y+1/2, -z'
'-y+1/2, x+1/2, -z'
'-x+1/2, z+1/2, -y'
'-x+1/2, y+1/2, z'
'-x+1/2, -z+1/2, y'
'-z+1/2, -y+1/2, x'
'x+1/2, -y+1/2, z'
'z+1/2, -y+1/2, -x'
'-z+1/2, -x+1/2, -y'
'-y+1/2, -z+1/2, -x'
'y+1/2, z+1/2, -x'
'-z+1/2, x+1/2, y'
'y+1/2, -z+1/2, x'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, z+1/2, x'
'-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'
'-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_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 0.5000 0.57549(2) 0.0483(6) Uani 1 8 d S T P
O1 O 0.46338(18) 0.46338(18) 0.53662(18) 0.100(3) Uani 1 6 d S T P
H1 H 0.4484 0.4482 0.5518 0.120 Uiso 0.5 6 d R U P
O2 O 0.5000 0.55845(14) 0.60934(12) 0.0866(13) Uani 1 2 d S TU P
C1 C 0.5000 0.59616(17) 0.59616(17) 0.093(3) Uani 1 4 d S TU P
C2 C 0.5000 0.6281(3) 0.6281(3) 0.1250(16) Uani 1 4 d DS TU P
C3 C 0.5000 0.6161(3) 0.6687(3) 0.187(5) Uani 1 2 d DS TU P
H3 H 0.5000 0.5880 0.6760 0.225 Uiso 1 2 calc R U P
C4 C 0.5000 0.6465(3) 0.6988(3) 0.251(7) Uani 1 2 d DS TU P
H4 H 0.5000 0.6393 0.7270 0.301 Uiso 1 2 calc R U P
C5 C 0.5000 0.6870(3) 0.6870(3) 0.1901(17) Uani 1 4 d DS TU P
C6 C 0.5000 0.7210(3) 0.7210(3) 0.2083(18) Uani 1 4 d DS TU P
C7 C 0.4620(3) 0.73483(10) 0.73483(10) 0.371(7) Uani 1 2 d DS TU P
C8 C 0.4261(3) 0.7182(6) 0.7182(6) 0.396(8) Uani 0.5 2 d DS TU P
C9 C 0.3977(5) 0.7034(7) 0.7034(7) 0.328(14) Uani 0.5 2 d DS TU P
H9 H 0.3743 0.6913 0.6913 0.393 Uiso 0.5 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 0.0043 0.0021 '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 0.0142 0.0079 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -1.5997 0.6981 '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 68.9(3) 4_565 3_665
O1 Zr1 O1 106.2(5) 4_565 2_655
O1 Zr1 O1 68.9(3) 3_665 2_655
O1 Zr1 O1 68.9(3) 4_565 .
O1 Zr1 O1 106.2(5) 3_665 .
O1 Zr1 O1 68.9(3) 2_655 .
O1 Zr1 O2 79.1(2) 4_565 .
O1 Zr1 O2 79.1(2) 3_665 .
O1 Zr1 O2 142.21(5) 2_655 .
O1 Zr1 O2 142.21(5) . .
O1 Zr1 O2 142.21(5) 4_565 4_565
O1 Zr1 O2 79.1(2) 3_665 4_565
O1 Zr1 O2 79.1(2) 2_655 4_565
O1 Zr1 O2 142.21(5) . 4_565
O2 Zr1 O2 75.45(11) . 4_565
O1 Zr1 O2 142.21(5) 4_565 3_665
O1 Zr1 O2 142.21(5) 3_665 3_665
O1 Zr1 O2 79.1(2) 2_655 3_665
O1 Zr1 O2 79.1(2) . 3_665
O2 Zr1 O2 119.8(3) . 3_665
O2 Zr1 O2 75.45(11) 4_565 3_665
O1 Zr1 O2 79.1(2) 4_565 2_655
O1 Zr1 O2 142.21(5) 3_665 2_655
O1 Zr1 O2 142.21(5) 2_655 2_655
O1 Zr1 O2 79.1(2) . 2_655
O2 Zr1 O2 75.45(11) . 2_655
O2 Zr1 O2 119.8(3) 4_565 2_655
O2 Zr1 O2 75.45(11) 3_665 2_655
O1 Zr1 Zr1 34.48(12) 4_565 104_665
O1 Zr1 Zr1 88.6(2) 3_665 104_665
O1 Zr1 Zr1 88.6(2) 2_655 104_665
O1 Zr1 Zr1 34.48(12) . 104_665
O2 Zr1 Zr1 110.75(8) . 104_665
O2 Zr1 Zr1 165.08(13) 4_565 104_665
O2 Zr1 Zr1 110.76(8) 3_665 104_665
O2 Zr1 Zr1 75.08(13) 2_655 104_665
O1 Zr1 Zr1 88.6(2) 4_565 5_565
O1 Zr1 Zr1 88.6(2) 3_665 5_565
O1 Zr1 Zr1 34.48(12) 2_655 5_565
O1 Zr1 Zr1 34.48(12) . 5_565
O2 Zr1 Zr1 165.08(13) . 5_565
O2 Zr1 Zr1 110.76(8) 4_565 5_565
O2 Zr1 Zr1 75.08(13) 3_665 5_565
O2 Zr1 Zr1 110.76(8) 2_655 5_565
Zr1 Zr1 Zr1 60.0 104_665 5_565
O1 Zr1 Zr1 34.48(12) 4_565 101_656
O1 Zr1 Zr1 34.48(12) 3_665 101_656
O1 Zr1 Zr1 88.6(2) 2_655 101_656
O1 Zr1 Zr1 88.6(2) . 101_656
O2 Zr1 Zr1 75.08(13) . 101_656
O2 Zr1 Zr1 110.76(8) 4_565 101_656
O2 Zr1 Zr1 165.08(13) 3_665 101_656
O2 Zr1 Zr1 110.76(8) 2_655 101_656
Zr1 Zr1 Zr1 60.0 104_665 101_656
Zr1 Zr1 Zr1 90.0 5_565 101_656
O1 Zr1 Zr1 88.6(2) 4_565 8_556
O1 Zr1 Zr1 34.48(12) 3_665 8_556
O1 Zr1 Zr1 34.48(12) 2_655 8_556
O1 Zr1 Zr1 88.6(2) . 8_556
O2 Zr1 Zr1 110.75(8) . 8_556
O2 Zr1 Zr1 75.08(13) 4_565 8_556
O2 Zr1 Zr1 110.76(8) 3_665 8_556
O2 Zr1 Zr1 165.08(13) 2_655 8_556
Zr1 Zr1 Zr1 90.0 104_665 8_556
Zr1 Zr1 Zr1 60.0 5_565 8_556
Zr1 Zr1 Zr1 60.000(1) 101_656 8_556
Zr1 O1 Zr1 111.0(2) . 104_665
Zr1 O1 Zr1 111.0(2) . 5_565
Zr1 O1 Zr1 111.0(2) 104_665 5_565
Zr1 O1 H1 107.7 . .
Zr1 O1 H1 108.2 104_665 .
Zr1 O1 H1 107.7 5_565 .
C1 O2 Zr1 130.7(4) . .
O2 C1 O2 128.5(7) . 21_655
O2 C1 C2 115.7(4) . .
O2 C1 C2 115.7(4) 21_655 .
C3 C2 C3 122.9(12) 21_655 .
C3 C2 C1 118.6(6) 21_655 .
C3 C2 C1 118.6(6) . .
C2 C3 C4 118.3(8) . .
C2 C3 H3 120.8 . .
C4 C3 H3 120.8 . .
C5 C4 C3 119.0(10) . .
C5 C4 H4 120.5 . .
C3 C4 H4 120.5 . .
C4 C5 C4 122.5(13) 21_655 .
C4 C5 C6 118.7(7) 21_655 .
C4 C5 C6 118.7(7) . .
C7 C6 C7 125.7(15) . 102_655
C7 C6 C5 117.1(7) . .
C7 C6 C5 117.1(7) 102_655 .
C6 C7 C8 119.6(10) . .
C6 C7 C7 117.1(7) . 30_566
C8 C7 C7 123.3(12) . 30_566
C9 C8 C7 177(3) . .
C8 C9 H9 180.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 O1 2.119(3) 4_565
Zr1 O1 2.119(3) 3_665
Zr1 O1 2.119(3) 2_655
Zr1 O1 2.119(3) .
Zr1 O2 2.211(4) .
Zr1 O2 2.211(4) 4_565
Zr1 O2 2.211(4) 3_665
Zr1 O2 2.211(4) 2_655
Zr1 Zr1 3.4942(9) 104_665
Zr1 Zr1 3.4942(9) 5_565
Zr1 Zr1 3.4942(9) 101_656
Zr1 Zr1 3.4942(9) 8_556
O1 Zr1 2.119(3) 104_665
O1 Zr1 2.119(3) 5_565
O1 H1 0.8577 .
O2 C1 1.307(6) .
C1 O2 1.307(6) 21_655
C1 C2 1.477(14) .
C2 C3 1.388(8) 21_655
C2 C3 1.388(8) .
C3 C4 1.400(8) .
C3 H3 0.9500 .
C4 C5 1.383(9) .
C4 H4 0.9500 .
C5 C4 1.383(9) 21_655
C5 C6 1.575(19) .
C6 C7 1.398(6) .
C6 C7 1.398(6) 102_655
C7 C8 1.404(8) .
C7 C7 1.405(9) 30_566
C8 C9 1.155(8) .
C9 H9 0.9500 .
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 -0.003 -0.006 -0.003 24399 3623 ' '
