#------------------------------------------------------------------------------
#$Date: 2019-11-28 22:04:16 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244754 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/95/7239536.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_7239536
loop_
_publ_author_name
'Jia, Jiangtao'
'Sun, Fuxing'
'Ma, Heping'
'Wang, Lei'
'Cai, Kun'
'Bian, Zheng'
'Gao, Lianxun'
'Zhu, Guangshan'
_publ_section_title
;
 Trigonal prism or octahedron: the conformational change of a dendritic
 six-node ligand in MOFs
;
_journal_issue                   35
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              10112
_journal_paper_doi               10.1039/c3ta11840a
_journal_volume                  1
_journal_year                    2013
_chemical_formula_sum            'C H N O Zn'
_chemical_formula_weight         108.40
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_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                120.00
_cell_formula_units_Z            357
_cell_length_a                   19.850(3)
_cell_length_b                   19.850(3)
_cell_length_c                   83.91(3)
_cell_measurement_temperature    296(2)
_cell_volume                     28633(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       98
_diffrn_reflns_limit_l_min       -99
_diffrn_reflns_number            42358
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    7.387
_exptl_crystal_density_diffrn    2.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             18564
_refine_diff_density_max         1.582
_refine_diff_density_min         -3.059
_refine_diff_density_rms         0.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.384
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         5581
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.400
_refine_ls_R_factor_all          0.1450
_refine_ls_R_factor_gt           0.1155
_refine_ls_shift/su_max          7.170
_refine_ls_shift/su_mean         0.062
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3348
_refine_ls_wR_factor_ref         0.3580
_reflns_number_gt                3781
_reflns_number_total             5581
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ta11840a.txt
_cod_data_source_block           Zn
_cod_original_cell_volume        28632(11)
_cod_database_code               7239536
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.6988(4) 1.1695(4) -0.01632(8) 0.0473(17) Uani 1 1 d .
H1 H 0.7170 1.2031 -0.0250 0.09(3) Uiso 1 1 calc R
C2 C 0.6364(4) 1.1350(4) 0.00899(8) 0.0469(17) Uani 1 1 d .
H2 H 0.6156 1.1468 0.0178 0.049(19) Uiso 1 1 calc R
C3 C 0.6688(4) 1.1889(4) -0.00337(8) 0.0411(15) Uani 1 1 d .
C4 C 0.5915(4) 1.0055(4) 0.02085(8) 0.0479(17) Uani 1 1 d .
C5 C 0.5051(4) 0.8896(4) 0.04320(8) 0.0476(17) Uani 1 1 d .
C6 C 0.6344(4) 1.0647(4) 0.00853(8) 0.0465(17) Uani 1 1 d .
C7 C 0.7029(4) 1.1027(4) -0.01687(8) 0.0493(18) Uani 1 1 d .
C8 C 0.4555(5) 0.8255(4) 0.05429(9) 0.0510(18) Uani 1 1 d .
C9 C 0.7440(5) 1.0886(5) -0.02986(9) 0.060(2) Uani 1 1 d .
C10 C 0.5208(5) 0.9940(5) 0.02651(9) 0.057(2) Uani 1 1 d .
H10 H 0.5016 1.0252 0.0227 1.0(3) Uiso 1 1 calc R
C11 C 0.6177(5) 0.9570(5) 0.02677(8) 0.0543(19) Uani 1 1 d .
H11 H 0.6645 0.9629 0.0231 0.07(2) Uiso 1 1 calc R
C12 C 0.7425(5) 1.1090(5) -0.04552(8) 0.057(2) Uani 1 1 d .
H12 H 0.7137 1.1326 -0.0482 0.05(2) Uiso 1 1 calc R
C13 C 0.4798(5) 0.9389(4) 0.03725(9) 0.0545(19) Uani 1 1 d .
H13 H 0.4329 0.9332 0.0409 0.06(2) Uiso 1 1 calc R
C14 C 0.5756(5) 0.9008(5) 0.03791(9) 0.0541(18) Uani 1 1 d .
H14 H 0.5948 0.8700 0.0419 0.06(2) Uiso 1 1 calc R
C15 C 0.6696(4) 1.0495(4) -0.00444(8) 0.0522(18) Uani 1 1 d .
H15 H 0.6708 1.0032 -0.0047 0.07(2) Uiso 1 1 calc R
C16 C 0.7823(6) 1.0953(5) -0.05727(10) 0.069(2) Uani 1 1 d .
H16 H 0.7800 1.1099 -0.0677 0.09(3) Uiso 1 1 calc R
C17 C 0.8261(7) 1.0601(7) -0.05381(12) 0.091(3) Uani 1 1 d .
C18 C 0.7879(8) 1.0516(8) -0.02657(12) 0.104(4) Uani 1 1 d U
H18 H 0.7910 1.0376 -0.0161 2(3) Uiso 1 1 calc R
C19 C 0.8246(8) 1.0366(9) -0.03804(14) 0.113(4) Uani 1 1 d U
H19 H 0.8502 1.0095 -0.0355 0.17(6) Uiso 1 1 calc R
C21 C 0.5219(4) 1.1871(4) -0.00206(11) 0.055(2) Uani 1 1 d .
H21A H 0.5137 1.1673 0.0086 0.10(4) Uiso 1 1 calc R
H21B H 0.5243 1.1504 -0.0092 0.14(5) Uiso 1 1 calc R
H21C H 0.4797 1.1949 -0.0051 0.06(2) Uiso 1 1 calc R
C22 C 0.5103(8) 0.7100(9) 0.10050(17) 0.120(5) Uani 1 1 d .
C23 C 0.5961(4) 1.2622(4) -0.00285(8) 0.0416(16) Uani 1 1 d .
C24 C 0.6677(4) 1.2643(4) -0.00286(7) 0.0404(15) Uani 1 1 d .
O1 O 0.3333 0.6667 0.07937(8) 0.0363(17) Uani 1 3 d S
O2 O 0.4786(3) 0.7789(4) 0.05791(7) 0.0632(15) Uani 1 1 d .
O3 O 0.5253(4) 0.7190(4) 0.08657(9) 0.092(2) Uani 1 1 d .
O4 O 0.4391(9) 0.6772(11) 0.1043(2) 0.250(8) Uani 1 1 d U
O5 O 0.3943(3) 0.8218(3) 0.05915(7) 0.0635(15) Uani 1 1 d .
Zn1 Zn 0.43718(4) 0.69057(5) 0.072663(8) 0.0413(4) Uani 1 1 d .
Zn2 Zn 0.3333 0.6667 0.10347(3) 0.1159(10) Uani 1 3 d S
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
C7 C1 C3 122.6(6) . .
C6 C2 C3 121.7(6) . .
C1 C3 C2 117.9(6) . .
C1 C3 C24 121.4(6) . .
C2 C3 C24 120.7(6) . .
C11 C4 C10 117.3(7) . .
C11 C4 C6 122.4(7) . .
C10 C4 C6 120.3(7) . .
C14 C5 C13 117.7(7) . .
C14 C5 C8 121.6(7) . .
C13 C5 C8 120.6(7) . .
C2 C6 C15 118.3(6) . .
C2 C6 C4 120.1(6) . .
C15 C6 C4 121.5(6) . .
C1 C7 C15 118.3(6) . .
C1 C7 C9 121.1(6) . .
C15 C7 C9 120.5(7) . .
O2 C8 O5 125.5(7) . .
O2 C8 C5 116.9(7) . .
O5 C8 C5 117.6(7) . .
C12 C9 C18 116.5(7) . .
C12 C9 C7 123.7(7) . .
C18 C9 C7 119.8(7) . .
C13 C10 C4 121.3(8) . .
C14 C11 C4 121.3(7) . .
C16 C12 C9 121.8(8) . .
C10 C13 C5 122.0(7) . .
C11 C14 C5 120.4(7) . .
C7 C15 C6 120.9(7) . .
C12 C16 C17 121.1(8) . .
C19 C17 C16 116.8(8) . .
C19 C17 C22 121.6(11) . 29
C16 C17 C22 121.5(11) . 29
C19 C18 C9 121.5(10) . .
C18 C19 C17 122.2(11) . .
O3 C22 O4 116.8(12) . .
O3 C22 C17 124.0(14) . 35_545
O4 C22 C17 118.9(13) . 35_545
C24 C23 C24 118.3(7) 3_575 .
C24 C23 C21 120.9(7) 3_575 .
C24 C23 C21 120.8(7) . .
C23 C24 C23 121.7(7) 2_775 .
C23 C24 C3 119.0(6) 2_775 .
C23 C24 C3 119.3(6) . .
Zn1 O1 Zn1 112.06(17) . 3_565
Zn1 O1 Zn1 112.05(17) . 2_665
Zn1 O1 Zn1 112.05(17) 3_565 2_665
Zn1 O1 Zn2 106.75(19) . .
Zn1 O1 Zn2 106.75(19) 3_565 .
Zn1 O1 Zn2 106.75(19) 2_665 .
C8 O2 Zn1 131.7(5) . .
C22 O3 Zn1 115.1(9) . .
C22 O4 Zn2 152.6(14) . .
C8 O5 Zn1 132.4(5) . 2_665
O3 Zn1 O1 125.9(3) . .
O3 Zn1 O5 106.6(3) . 3_565
O1 Zn1 O5 108.71(19) . 3_565
O3 Zn1 O2 101.9(3) . .
O1 Zn1 O2 108.6(2) . .
O5 Zn1 O2 102.7(3) 3_565 .
O1 Zn2 O4 92.0(5) . 3_565
O1 Zn2 O4 92.0(5) . 2_665
O4 Zn2 O4 119.88(6) 3_565 2_665
O1 Zn2 O4 92.0(5) . .
O4 Zn2 O4 119.88(6) 3_565 .
O4 Zn2 O4 119.89(6) 2_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C7 1.367(10) .
C1 C3 1.383(9) .
C2 C6 1.376(10) .
C2 C3 1.395(9) .
C3 C24 1.508(9) .
C4 C11 1.393(10) .
C4 C10 1.389(10) .
C4 C6 1.474(9) .
C5 C14 1.377(10) .
C5 C13 1.396(10) .
C5 C8 1.484(10) .
C6 C15 1.406(9) .
C7 C15 1.394(9) .
C7 C9 1.470(9) .
C8 O2 1.260(9) .
C8 O5 1.249(9) .
C9 C12 1.380(11) .
C9 C18 1.420(13) .
C10 C13 1.334(10) .
C11 C14 1.373(10) .
C12 C16 1.373(10) .
C16 C17 1.392(14) .
C17 C19 1.398(15) .
C17 C22 1.445(14) 29
C18 C19 1.328(13) .
C21 C23 1.484(10) .
C22 O3 1.197(15) .
C22 O4 1.27(2) .
C22 C17 1.445(14) 35_545
C23 C24 1.386(9) 3_575
C23 C24 1.402(9) .
C24 C23 1.386(9) 2_775
O1 Zn1 1.953(2) .
O1 Zn1 1.953(2) 3_565
O1 Zn1 1.953(2) 2_665
O1 Zn2 2.022(7) .
O2 Zn1 1.959(5) .
O3 Zn1 1.936(6) .
O4 Zn2 2.003(17) .
O5 Zn1 1.959(5) 2_665
Zn1 O5 1.958(5) 3_565
Zn2 O4 2.003(18) 3_565
Zn2 O4 2.003(17) 2_665
