#------------------------------------------------------------------------------
#$Date: 2021-02-27 00:14:59 +0200 (Sat, 27 Feb 2021) $
#$Revision: 262276 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/85/4518506.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_4518506
loop_
_publ_author_name
'Wang, Shuo'
'Gong, Mengyao'
'Han, Xue'
'Zhao, Dian'
'Liu, Jingwen'
'Lu, Yantong'
'Li, Chunxia'
'Chen, Banglin'
_publ_section_title
;
 Embedding Red Emitters in the NbO-Type Metal--Organic Frameworks for
 Highly Sensitive Luminescence Thermometry over Tunable Temperature Range
;
_journal_name_full               'ACS Applied Materials & Interfaces'
_journal_paper_doi               10.1021/acsami.1c00635
_journal_year                    2021
_chemical_formula_sum            'C29.93 H14.86 N2.93 O15 Zn3'
_chemical_formula_weight         851.64
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   18.9718(16)
_cell_length_b                   18.9718(16)
_cell_length_c                   37.653(8)
_cell_measurement_reflns_used    9825
_cell_measurement_temperature    287(2)
_cell_measurement_theta_max      24.607
_cell_measurement_theta_min      2.494
_cell_volume                     11737(3)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      287(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            30333
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.644
_diffrn_reflns_theta_min         2.147
_exptl_absorpt_coefficient_mu    0.945
_exptl_crystal_density_diffrn    0.723
_exptl_crystal_description       block
_exptl_crystal_F_000             2550
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         3299
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.207
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0605
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.1125P)²+28.5084P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2022
_refine_ls_wR_factor_ref         0.2264
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2469
_reflns_number_total             3299
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am1c00635_si_002.cif
_cod_data_source_block           ZnPZDDI
_cod_database_code               4518506
_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.
;
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'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+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'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+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-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+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-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+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.05051(3) 0.52526(2) 0.03278(2) 0.0509(3) Uani 1 2 d S TU P . .
O1 O -0.1131(2) 0.3697(2) -0.00455(9) 0.0816(10) Uani 1 1 d . . . . .
C1 C -0.0956(3) 0.3595(3) 0.02659(13) 0.0668(11) Uani 1 1 d . . . . .
O2 O 0.1075(4) 0.5537(2) 0.07929(16) 0.115(2) Uani 1 2 d S TU P . .
C2 C -0.1543(3) 0.2809(3) 0.04334(13) 0.0745(13) Uani 1 1 d . . . . .
O4 O -0.0357(2) 0.4080(2) 0.04413(9) 0.0838(10) Uani 1 1 d . U . . .
C5 C -0.1955(3) 0.1955(3) 0.0958(2) 0.087(2) Uani 1 2 d S T P A .
C6 C -0.1786(3) 0.1786(3) 0.1328(2) 0.096(3) Uani 1 2 d S T P . .
C4 C -0.2248(2) 0.2248(2) 0.02666(18) 0.0738(17) Uani 1 2 d S T P . .
H4 H -0.2348 0.2348 0.0036 0.089 Uiso 1 2 calc R U P . .
C3 C -0.1401(3) 0.2646(3) 0.07830(14) 0.0795(14) Uani 1 1 d . . . . .
H3 H -0.0921 0.3014 0.0897 0.095 Uiso 1 1 calc R U . A .
C9 C -0.1288(15) 0.2430(14) 0.1542(6) 0.102(8) Uani 0.489(9) 1 d . . P A 1
H9A H -0.1596 0.2620 0.1676 0.122 Uiso 0.489(9) 1 calc R U P A 1
H9B H -0.0873 0.2878 0.1404 0.122 Uiso 0.489(9) 1 calc R U P A 1
N1 N -0.1059(12) 0.2189(14) 0.1457(5) 0.128(9) Uani 0.489(9) 1 d . . P A 2
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
_geom_angle_publ_flag
O2 Zn1 O1 102.85(18) . 19_565 ?
O2 Zn1 O1 102.85(18) . 6 ?
O1 Zn1 O1 86.8(2) 19_565 6 ?
O2 Zn1 O4 98.18(18) . 24_565 ?
O1 Zn1 O4 89.19(16) 19_565 24_565 ?
O1 Zn1 O4 158.95(15) 6 24_565 ?
O2 Zn1 O4 98.18(18) . . ?
O1 Zn1 O4 158.96(15) 19_565 . ?
O1 Zn1 O4 89.20(16) 6 . ?
O4 Zn1 O4 87.2(2) 24_565 . ?
O2 Zn1 Zn1 174.2(2) . 19_565 ?
O1 Zn1 Zn1 81.28(11) 19_565 19_565 ?
O1 Zn1 Zn1 81.29(11) 6 19_565 ?
O4 Zn1 Zn1 77.68(11) 24_565 19_565 ?
O4 Zn1 Zn1 77.69(11) . 19_565 ?
C1 O1 Zn1 124.6(3) . 19_565 ?
O4 C1 O1 126.7(5) . . ?
O4 C1 C2 118.0(4) . . ?
O1 C1 C2 115.3(4) . . ?
C4 C2 C3 118.4(5) . . ?
C4 C2 C1 122.3(5) . . ?
C3 C2 C1 119.2(4) . . ?
C1 O4 Zn1 129.5(3) . . ?
C3 C5 C3 118.9(7) 22 . ?
C3 C5 C6 120.5(4) 22 . ?
C3 C5 C6 120.5(4) . . ?
N1 C6 N1 112(2) . 22 ?
C9 C6 C9 104(2) . 22 ?
N1 C6 C5 120.1(10) . . ?
N1 C6 C5 120.2(10) 22 . ?
C9 C6 C5 118.7(12) . . ?
C9 C6 C5 118.7(12) 22 . ?
C2 C4 C2 121.6(7) 22 . ?
C5 C3 C2 121.3(5) . . ?
C6 C9 C9 102.2(16) . 10_455 ?
C6 N1 N1 107.3(14) . 10_455 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 1.986(5) . ?
Zn1 O1 2.036(3) 19_565 ?
Zn1 O1 2.036(3) 6 ?
Zn1 O4 2.042(3) 24_565 ?
Zn1 O4 2.042(3) . ?
Zn1 Zn1 2.9749(12) 19_565 ?
O1 C1 1.260(6) . ?
O1 Zn1 2.036(3) 19_565 ?
C1 O4 1.237(6) . ?
C1 C2 1.483(6) . ?
C2 C4 1.376(6) . ?
C2 C3 1.409(7) . ?
C5 C3 1.372(6) 22 ?
C5 C3 1.372(6) . ?
C5 C6 1.498(11) . ?
C6 N1 1.29(2) . ?
C6 N1 1.29(2) 22 ?
C6 C9 1.37(2) . ?
C6 C9 1.37(2) 22 ?
C4 C2 1.376(6) 22 ?
C9 C9 1.58(6) 10_455 ?
N1 N1 1.61(4) 10_455 ?
