#------------------------------------------------------------------------------
#$Date: 2019-11-26 13:05:51 +0200 (Tue, 26 Nov 2019) $
#$Revision: 243405 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/36/4133668.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_4133668
loop_
_publ_author_name
'Yang, Huajun'
'Peng, Fang'
'Dang, Candy'
'Wang, Yong'
'Hu, Dandan'
'Zhao, Xiang'
'Feng, Pingyun'
'Bu, Xianhui'
_publ_section_title
;
 Ligand Charge Separation To Build Highly Stable Quasi-Isomer of
 MOF-74-Zn.
;
_journal_issue                   25
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9808
_journal_page_last               9812
_journal_paper_doi               10.1021/jacs.9b04432
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C8 H4 N0 O7.75 Zn2'
_chemical_formula_weight         352.33
_space_group_crystal_system      hexagonal
_space_group_IT_number           178
_space_group_name_Hall           'P 61 2 (0 0 5)'
_space_group_name_H-M_alt        'P 61 2 2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 90.00(3)
_cell_angle_gamma                120.00(3)
_cell_formula_units_Z            12
_cell_length_a                   22.026(4)
_cell_length_b                   22.026(4)
_cell_length_c                   12.068(2)
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      2.52
_cell_volume                     5070(2)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX¢ò'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26559
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         1.849
_exptl_absorpt_coefficient_mu    2.855
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_description       rod
_exptl_crystal_F_000             2058
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.839
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.146
_refine_ls_abs_structure_details
;
 Flack x determined using 1452 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.233
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         3893
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.266
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          1.256
_refine_ls_shift/su_mean         0.036
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0761P)²+7.4571P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1329
_refine_ls_wR_factor_ref         0.1358
_reflns_Friedel_coverage         0.713
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                3620
_reflns_number_total             3893
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b04432_si_002.cif
_cod_data_source_block           CPM-74
_cod_original_cell_volume        5071(2)
_cod_original_sg_symbol_Hall     'P 61 2 (0 0 -1)'
_cod_database_code               4133668
_shelx_shelxl_version_number     2016/6
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'-x, -y, z+1/2'
'y, -x+y, z+5/6'
'x-y, x, z+1/6'
'y, x, -z+1/3'
'x-y, -y, -z'
'-x, -x+y, -z+2/3'
'-y, -x, -z+5/6'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/6'
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
Zn1 Zn 0.46880(3) 0.46880(3) 0.166667 0.01955(12) Uani 1 2 d S T P
Zn2 Zn 0.63195(2) 0.58778(2) 0.27046(3) 0.02248(9) Uani 1 1 d . . .
Zn3 Zn 0.54010(2) 0.45990(2) 0.416667 0.01680(11) Uani 1 2 d S T P
O1 O 0.55351(11) 0.48466(11) 0.2498(2) 0.0189(6) Uani 1 1 d D . .
O11 O 0.4830(2) 0.41129(17) 0.0526(3) 0.0868(10) Uani 1 1 d . U .
O12 O 0.42617(14) 0.42776(12) -0.0821(2) 0.0294(6) Uani 1 1 d . . .
O21 O 0.70977(14) 0.58394(18) 0.3428(2) 0.0410(9) Uani 1 1 d . . .
O22 O 0.64201(13) 0.48883(16) 0.4503(3) 0.0394(8) Uani 1 1 d . . .
O31 O 0.94571(11) 0.60248(14) 0.3970(2) 0.0231(6) Uani 1 1 d . . .
C1 C 0.88246(18) 0.5481(3) 0.5664(4) 0.0428(12) Uani 1 1 d . . .
C2 C 0.88793(16) 0.57570(19) 0.4591(3) 0.0210(8) Uani 1 1 d . . .
C3 C 0.82713(17) 0.5728(2) 0.4134(3) 0.0270(9) Uani 1 1 d . . .
H3 H 0.829523 0.591188 0.343170 0.032 Uiso 1 1 calc R U .
C4 C 0.76501(19) 0.5435(3) 0.4703(3) 0.0397(11) Uani 1 1 d . . .
C5 C 0.7600(2) 0.5172(4) 0.5758(4) 0.086(2) Uani 1 1 d . . .
H5 H 0.718108 0.498752 0.615077 0.103 Uiso 1 1 calc R U .
C6 C 0.8175(2) 0.5188(4) 0.6218(4) 0.093(2) Uani 1 1 d . . .
H6 H 0.813630 0.499847 0.692051 0.112 Uiso 1 1 calc R U .
C7 C 0.4523(2) 0.3943(2) -0.0400(4) 0.0457(11) Uani 1 1 d . . .
C8 C 0.70073(18) 0.5391(2) 0.4168(3) 0.0340(10) Uani 1 1 d . . .
H1 H 0.5595(11) 0.4513(7) 0.236(4) 0.037(13) Uiso 1 1 d D . .
O100 O 0.3736(7) 0.3736(7) 0.166667 0.170(5) Uiso 1 2 d S . P
O200 O 0.9686(10) 0.7082(10) 0.1882(19) 0.192(9) Uiso 0.5 1 d . . P
O300 O 0.7970(6) 0.3862(6) 0.8204(12) 0.106(4) Uiso 0.5 1 d . . P
O400 O 0.6638(12) 0.328(2) 0.750000 0.232(15) Uiso 0.5 2 d S . P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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 Zn1 O1 112.33(13) . 7
O1 Zn1 O11 91.65(14) . .
O1 Zn1 O11 103.72(13) 7 .
O1 Zn1 O11 103.72(13) . 7
O1 Zn1 O11 91.65(14) 7 7
O11 Zn1 O11 152.4(2) . 7
O1 Zn1 O100 123.80(6) . .
O1 Zn1 O100 123.86(6) 7 .
O11 Zn1 O100 76.15(10) . .
O11 Zn1 O100 76.20(10) 7 .
O21 Zn2 O31 140.12(14) . 5_564
O21 Zn2 O1 105.91(13) . .
O31 Zn2 O1 113.40(11) 5_564 .
O21 Zn2 O31 105.80(12) . 11_655
O31 Zn2 O31 78.74(10) 5_564 11_655
O1 Zn2 O31 93.67(10) . 11_655
O21 Zn2 O12 95.14(12) . 4_665
O31 Zn2 O12 85.77(11) 5_564 4_665
O1 Zn2 O12 79.54(9) . 4_665
O31 Zn2 O12 159.05(11) 11_655 4_665
O21 Zn2 Zn2 144.30(8) . 7
O31 Zn2 Zn2 43.16(7) 5_564 7
O1 Zn2 Zn2 91.54(7) . 7
O31 Zn2 Zn2 40.91(7) 11_655 7
O12 Zn2 Zn2 118.89(9) 4_665 7
O21 Zn2 Zn3 83.90(9) . .
O31 Zn2 Zn3 121.59(8) 5_564 .
O1 Zn2 Zn3 42.05(7) . .
O31 Zn2 Zn3 134.68(8) 11_655 .
O12 Zn2 Zn3 45.70(7) 4_665 .
Zn2 Zn2 Zn3 126.966(12) 7 .
O22 Zn3 O22 94.16(19) . 10_665
O22 Zn3 O1 91.21(12) . 10_665
O22 Zn3 O1 96.98(12) 10_665 10_665
O22 Zn3 O1 96.98(12) . .
O22 Zn3 O1 91.22(12) 10_665 .
O1 Zn3 O1 167.97(16) 10_665 .
O22 Zn3 O12 86.98(12) . 4_665
O22 Zn3 O12 168.88(12) 10_665 4_665
O1 Zn3 O12 94.05(9) 10_665 4_665
O1 Zn3 O12 77.67(10) . 4_665
O22 Zn3 O12 168.88(12) . 7
O22 Zn3 O12 86.98(12) 10_665 7
O1 Zn3 O12 77.67(10) 10_665 7
O1 Zn3 O12 94.05(9) . 7
O12 Zn3 O12 94.02(15) 4_665 7
O22 Zn3 Zn2 73.22(9) . .
O22 Zn3 Zn2 126.40(9) 10_665 .
O1 Zn3 Zn2 134.07(6) 10_665 .
O1 Zn3 Zn2 42.06(6) . .
O12 Zn3 Zn2 43.55(7) 4_665 .
O12 Zn3 Zn2 114.81(7) 7 .
O22 Zn3 Zn2 126.40(9) . 10_665
O22 Zn3 Zn2 73.22(9) 10_665 10_665
O1 Zn3 Zn2 42.06(6) 10_665 10_665
O1 Zn3 Zn2 134.07(6) . 10_665
O12 Zn3 Zn2 114.81(7) 4_665 10_665
O12 Zn3 Zn2 43.55(7) 7 10_665
Zn2 Zn3 Zn2 154.14(3) . 10_665
Zn1 O1 Zn2 116.66(13) . .
Zn1 O1 Zn3 116.54(11) . .
Zn2 O1 Zn3 95.89(9) . .
Zn1 O1 H1 107(2) . .
Zn2 O1 H1 125.7(14) . .
Zn3 O1 H1 92(3) . .
C7 O11 Zn1 124.6(4) . .
C7 O12 Zn2 131.8(2) . 4_664
C7 O12 Zn3 132.1(2) . 4_664
Zn2 O12 Zn3 90.75(11) 4_664 4_664
C8 O21 Zn2 123.0(2) . .
C8 O22 Zn3 133.3(3) . .
C2 O31 Zn2 130.7(2) . 6_655
C2 O31 Zn2 129.1(2) . 11_655
Zn2 O31 Zn2 95.93(11) 6_655 11_655
C2 C1 C6 118.8(4) . .
C2 C1 C7 124.1(3) . 3_665
C6 C1 C7 117.1(4) . 3_665
O31 C2 C1 124.3(3) . .
O31 C2 C3 118.2(3) . .
C1 C2 C3 117.5(3) . .
C4 C3 C2 121.7(4) . .
C4 C3 H3 119.2 . .
C2 C3 H3 119.2 . .
C3 C4 C5 120.7(4) . .
C3 C4 C8 119.9(4) . .
C5 C4 C8 119.3(4) . .
C6 C5 C4 119.0(4) . .
C6 C5 H5 120.5 . .
C4 C5 H5 120.5 . .
C5 C6 C1 122.3(5) . .
C5 C6 H6 118.9 . .
C1 C6 H6 118.8 . .
O12 C7 O11 121.5(4) . .
O12 C7 C1 121.3(4) . 2_654
O11 C7 C1 117.1(4) . 2_654
O21 C8 O22 126.4(4) . .
O21 C8 C4 118.1(3) . .
O22 C8 C4 115.5(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.989(2) .
Zn1 O1 1.989(2) 7
Zn1 O11 1.998(4) .
Zn1 O11 1.998(4) 7
Zn1 O100 2.098(15) .
Zn2 O21 1.963(3) .
Zn2 O31 1.988(2) 5_564
Zn2 O1 2.069(2) .
Zn2 O31 2.076(3) 11_655
Zn2 O12 2.117(3) 4_665
Zn2 Zn2 3.0192(9) 7
Zn2 Zn3 3.0728(6) .
Zn3 O22 2.044(3) .
Zn3 O22 2.044(3) 10_665
Zn3 O1 2.069(2) 10_665
Zn3 O1 2.069(2) .
Zn3 O12 2.199(3) 4_665
Zn3 O12 2.199(3) 7
O1 H1 0.828(19) .
O11 C7 1.261(6) .
O12 C7 1.248(6) .
O21 C8 1.271(6) .
O22 C8 1.277(4) .
O31 C2 1.333(4) .
C1 C2 1.410(6) .
C1 C6 1.410(6) .
C1 C7 1.504(6) 3_665
C2 C3 1.419(5) .
C3 C4 1.370(5) .
C3 H3 0.9300 .
C4 C5 1.380(7) .
C4 C8 1.514(6) .
C5 C6 1.368(8) .
C5 H5 0.9300 .
C6 H6 0.9300 .
