#------------------------------------------------------------------------------
#$Date: 2019-11-17 11:43:50 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229670 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/65/7046504.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_7046504
loop_
_publ_author_name
'Wang, Zhong-Jie'
'Ge, Fa-Yuan'
'Sun, Guo-Hao'
'Zheng, He-Gen'
_publ_section_title
;
 Two MOFs as dual-responsive photoluminescence sensors for metal and
 inorganic ion detection.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8257
_journal_page_last               8263
_journal_paper_doi               10.1039/c8dt01363b
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C26 H15 F4 N5 O4 Zn'
_chemical_formula_weight         602.80
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-04-06 deposited with the CCDC.
2018-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                116.6100(10)
_cell_angle_beta                 91.5160(10)
_cell_angle_gamma                103.2240(10)
_cell_formula_units_Z            2
_cell_length_a                   10.8391(8)
_cell_length_b                   11.1144(9)
_cell_length_c                   11.6293(9)
_cell_measurement_reflns_used    5489
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.559
_cell_measurement_theta_min      1.952
_cell_volume                     1205.92(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0301
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11076
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.559
_diffrn_reflns_theta_min         1.952
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.095
_exptl_absorpt_correction_T_max  0.812
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS;Bruck,2000
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_meas      1.660
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bulk
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         5576
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0322P)²+0.5205P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0833
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4754
_reflns_number_total             5576
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt01363b2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7046504--7046505.cif.'
_cod_database_code               7046504
_shelx_shelxl_version_number     2014/7
_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   0.761
_shelx_estimated_absorpt_t_max   0.812
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C 0.5171(2) 0.3912(2) 0.5745(2) 0.0278(5) Uani 1 1 d . .
H1 H 0.4666 0.4474 0.6230 0.033 Uiso 1 1 calc R U
C2 C 0.4780(2) 0.2510(2) 0.5025(2) 0.0283(5) Uani 1 1 d . .
H2 H 0.3969 0.1934 0.4921 0.034 Uiso 1 1 calc R U
C3 C 0.67939(19) 0.3259(2) 0.4865(2) 0.0213(4) Uani 1 1 d . .
H3 H 0.7603 0.3269 0.4617 0.026 Uiso 1 1 calc R U
C4 C 0.58533(19) 0.0693(2) 0.36167(19) 0.0201(4) Uani 1 1 d . .
C5 C 0.47568(19) -0.0277(2) 0.2787(2) 0.0233(4) Uani 1 1 d . .
H5 H 0.3989 -0.0035 0.2803 0.028 Uiso 1 1 calc R U
C6 C 0.48218(19) -0.1619(2) 0.1929(2) 0.0232(4) Uani 1 1 d . .
H6 H 0.4087 -0.2273 0.1377 0.028 Uiso 1 1 calc R U
C7 C 0.59642(19) -0.1998(2) 0.18838(19) 0.0196(4) Uani 1 1 d . .
C8 C 0.7046(2) -0.1008(2) 0.2733(2) 0.0274(5) Uani 1 1 d . .
H8 H 0.7817 -0.1246 0.2722 0.033 Uiso 1 1 calc R U
C9 C 0.6991(2) 0.0324(2) 0.3594(2) 0.0272(5) Uani 1 1 d . .
H9 H 0.7721 0.0973 0.4159 0.033 Uiso 1 1 calc R U
C10 C 0.68988(18) -0.4019(2) 0.10088(19) 0.0191(4) Uani 1 1 d . .
C11 C 0.73654(19) -0.4834(2) -0.0111(2) 0.0214(4) Uani 1 1 d . .
H11 H 0.7097 -0.4882 -0.0901 0.026 Uiso 1 1 calc R U
C12 C 0.82245(18) -0.5572(2) -0.00591(19) 0.0208(4) Uani 1 1 d . .
H12 H 0.8535 -0.6104 -0.0806 0.025 Uiso 1 1 calc R U
C13 C 0.86128(18) -0.5506(2) 0.11168(19) 0.0191(4) Uani 1 1 d . .
C14 C 0.81315(19) -0.4733(2) 0.22295(19) 0.0209(4) Uani 1 1 d . .
H14 H 0.8366 -0.4728 0.3007 0.025 Uiso 1 1 calc R U
C15 C 0.73061(19) -0.3974(2) 0.21818(19) 0.0209(4) Uani 1 1 d . .
H15 H 0.7017 -0.3427 0.2938 0.025 Uiso 1 1 calc R U
C16 C 0.9732(2) -0.7437(2) 0.0293(2) 0.0250(4) Uani 1 1 d . .
H16 H 0.9288 -0.7986 -0.0547 0.030 Uiso 1 1 calc R U
C17 C 1.0702(2) -0.7683(2) 0.0839(2) 0.0252(4) Uani 1 1 d . .
H17 H 1.1041 -0.8443 0.0433 0.030 Uiso 1 1 calc R U
C18 C 1.03827(19) -0.5762(2) 0.2295(2) 0.0221(4) Uani 1 1 d . .
H18 H 1.0451 -0.4952 0.3068 0.027 Uiso 1 1 calc R U
C19 C 0.93402(19) 0.7451(2) 0.53118(18) 0.0195(4) Uani 1 1 d . .
C20 C 0.96766(18) 0.8765(2) 0.51462(19) 0.0189(4) Uani 1 1 d . .
C21 C 1.03610(18) 0.8844(2) 0.41711(19) 0.0207(4) Uani 1 1 d . .
C22 C 0.93304(18) 0.9956(2) 0.59634(19) 0.0209(4) Uani 1 1 d . .
C23 C 0.58973(19) 0.7587(2) 0.83217(19) 0.0220(4) Uani 1 1 d . .
C24 C 0.54285(19) 0.8830(2) 0.91915(19) 0.0202(4) Uani 1 1 d . .
C25 C 0.62650(19) 1.0047(2) 1.0136(2) 0.0222(4) Uani 1 1 d . .
C26 C 0.58538(19) 1.1190(2) 1.09260(19) 0.0216(4) Uani 1 1 d . .
F1 F 0.86911(13) 0.99854(13) 0.69536(12) 0.0312(3) Uani 1 1 d . .
F2 F 0.67065(12) 1.23268(13) 1.18563(12) 0.0303(3) Uani 1 1 d . .
F3 F 0.75204(11) 1.01101(14) 1.03091(13) 0.0321(3) Uani 1 1 d . .
F4 F 1.07320(12) 0.77320(13) 0.33294(12) 0.0293(3) Uani 1 1 d . .
H3A H 0.570(2) -0.352(3) 0.025(2) 0.021(6) Uiso 1 1 d . .
N1 N 0.64450(16) 0.43833(18) 0.56495(16) 0.0205(4) Uani 1 1 d . .
N2 N 0.58174(16) 0.20962(17) 0.44729(16) 0.0202(3) Uani 1 1 d . .
N3 N 0.59942(17) -0.33333(19) 0.09392(18) 0.0227(4) Uani 1 1 d . .
N4 N 0.95308(16) -0.62128(18) 0.12242(16) 0.0199(3) Uani 1 1 d . .
N5 N 1.11053(16) -0.66231(18) 0.20984(16) 0.0215(4) Uani 1 1 d . .
O1 O 0.81580(13) 0.70823(15) 0.54164(13) 0.0221(3) Uani 1 1 d . .
O2 O 1.01734(14) 0.68768(16) 0.53176(15) 0.0285(3) Uani 1 1 d . .
O3 O 0.66285(15) 0.78095(16) 0.75568(15) 0.0272(3) Uani 1 1 d . .
O4 O 0.55731(16) 0.65065(16) 0.84126(15) 0.0305(4) Uani 1 1 d . .
Zn1 Zn 0.74863(2) 0.63634(2) 0.65928(2) 0.01739(8) Uani 1 1 d . .
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'
F F 0.0171 0.0103 '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
C2 C1 N1 109.24(19) . .
C2 C1 H1 125.4 . .
N1 C1 H1 125.4 . .
C1 C2 N2 106.61(18) . .
C1 C2 H2 126.7 . .
N2 C2 H2 126.7 . .
N1 C3 N2 110.88(18) . .
N1 C3 H3 124.6 . .
N2 C3 H3 124.6 . .
C9 C4 C5 120.14(19) . .
C9 C4 N2 119.85(18) . .
C5 C4 N2 119.98(18) . .
C4 C5 C6 119.16(19) . .
C4 C5 H5 120.4 . .
C6 C5 H5 120.4 . .
C7 C6 C5 121.28(18) . .
C7 C6 H6 119.4 . .
C5 C6 H6 119.4 . .
C6 C7 C8 118.36(19) . .
C6 C7 N3 118.78(18) . .
C8 C7 N3 122.77(19) . .
C9 C8 C7 120.9(2) . .
C9 C8 H8 119.6 . .
C7 C8 H8 119.6 . .
C8 C9 C4 120.20(19) . .
C8 C9 H9 119.9 . .
C4 C9 H9 119.9 . .
N3 C10 C15 120.84(19) . .
N3 C10 C11 120.59(19) . .
C15 C10 C11 118.47(19) . .
C12 C11 C10 120.91(19) . .
C12 C11 H11 119.5 . .
C10 C11 H11 119.5 . .
C13 C12 C11 119.34(19) . .
C13 C12 H12 120.3 . .
C11 C12 H12 120.3 . .
C12 C13 C14 120.45(19) . .
C12 C13 N4 121.22(18) . .
C14 C13 N4 118.32(18) . .
C15 C14 C13 120.03(19) . .
C15 C14 H14 120.0 . .
C13 C14 H14 120.0 . .
C14 C15 C10 120.74(19) . .
C14 C15 H15 119.6 . .
C10 C15 H15 119.6 . .
C17 C16 N4 106.64(18) . .
C17 C16 H16 126.7 . .
N4 C16 H16 126.7 . .
C16 C17 N5 108.93(19) . .
C16 C17 H17 125.5 . .
N5 C17 H17 125.5 . .
N5 C18 N4 110.96(18) . .
N5 C18 H18 124.5 . .
N4 C18 H18 124.5 . .
O2 C19 O1 128.10(19) . .
O2 C19 C20 119.24(17) . .
O1 C19 C20 112.65(17) . .
C22 C20 C21 116.17(18) . .
C22 C20 C19 121.80(17) . .
C21 C20 C19 122.02(18) . .
F4 C21 C22 118.31(17) . 2_776
F4 C21 C20 120.16(18) . .
C22 C21 C20 121.53(19) 2_776 .
F1 C22 C21 117.42(18) . 2_776
F1 C22 C20 120.26(18) . .
C21 C22 C20 122.30(18) 2_776 .
O4 C23 O3 126.7(2) . .
O4 C23 C24 119.51(18) . .
O3 C23 C24 113.80(18) . .
C25 C24 C26 116.88(18) . 2_677
C25 C24 C23 121.34(18) . .
C26 C24 C23 121.78(18) 2_677 .
F3 C25 C26 118.78(18) . .
F3 C25 C24 119.24(18) . .
C26 C25 C24 121.97(19) . .
F2 C26 C25 119.19(18) . .
F2 C26 C24 119.62(18) . 2_677
C25 C26 C24 121.15(18) . 2_677
C3 N1 C1 105.98(17) . .
C3 N1 Zn1 129.18(14) . .
C1 N1 Zn1 124.80(14) . .
C3 N2 C2 107.28(17) . .
C3 N2 C4 126.05(18) . .
C2 N2 C4 126.67(17) . .
C10 N3 C7 124.90(18) . .
C10 N3 H3A 115.8(18) . .
C7 N3 H3A 113.6(19) . .
C18 N4 C16 107.05(17) . .
C18 N4 C13 124.82(17) . .
C16 N4 C13 128.12(17) . .
C18 N5 C17 106.41(17) . .
C18 N5 Zn1 124.99(14) . 2_756
C17 N5 Zn1 128.59(15) . 2_756
C19 O1 Zn1 126.02(13) . .
C23 O3 Zn1 116.29(14) . .
O1 Zn1 O3 97.46(6) . .
O1 Zn1 N1 112.46(6) . .
O3 Zn1 N1 118.71(7) . .
O1 Zn1 N5 111.14(6) . 2_756
O3 Zn1 N5 104.75(7) . 2_756
N1 Zn1 N5 111.39(7) . 2_756
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.349(3) .
C1 N1 1.387(3) .
C1 H1 0.9300 .
C2 N2 1.377(3) .
C2 H2 0.9300 .
C3 N1 1.323(3) .
C3 N2 1.349(3) .
C3 H3 0.9300 .
C4 C9 1.383(3) .
C4 C5 1.388(3) .
C4 N2 1.437(3) .
C5 C6 1.393(3) .
C5 H5 0.9300 .
C6 C7 1.391(3) .
C6 H6 0.9300 .
C7 C8 1.392(3) .
C7 N3 1.405(3) .
C8 C9 1.383(3) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 N3 1.393(3) .
C10 C15 1.398(3) .
C10 C11 1.400(3) .
C11 C12 1.391(3) .
C11 H11 0.9300 .
C12 C13 1.385(3) .
C12 H12 0.9300 .
C13 C14 1.389(3) .
C13 N4 1.436(3) .
C14 C15 1.378(3) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C17 1.356(3) .
C16 N4 1.378(3) .
C16 H16 0.9300 .
C17 N5 1.381(3) .
C17 H17 0.9300 .
C18 N5 1.318(3) .
C18 N4 1.350(3) .
C18 H18 0.9300 .
C19 O2 1.221(3) .
C19 O1 1.280(2) .
C19 C20 1.521(3) .
C20 C22 1.384(3) .
C20 C21 1.396(3) .
C21 F4 1.346(2) .
C21 C22 1.379(3) 2_776
C22 F1 1.351(2) .
C22 C21 1.379(3) 2_776
C23 O4 1.225(3) .
C23 O3 1.275(2) .
C23 C24 1.512(3) .
C24 C25 1.383(3) .
C24 C26 1.387(3) 2_677
C25 F3 1.351(2) .
C25 C26 1.375(3) .
C26 F2 1.345(2) .
C26 C24 1.387(3) 2_677
N1 Zn1 1.9889(17) .
N3 H3A 0.77(2) .
N5 Zn1 2.0030(17) 2_756
O1 Zn1 1.9509(14) .
O3 Zn1 1.9568(15) .
Zn1 N5 2.0030(17) 2_756
