#------------------------------------------------------------------------------
#$Date: 2019-09-20 03:43:04 +0300 (Fri, 20 Sep 2019) $
#$Revision: 218560 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/39/7233971.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_7233971
loop_
_publ_author_name
'Yue, Qi'
'Wang, Yuan-Yuan'
'Hu, Xiao-Lu'
'Guo, Wei-Xiao'
'Gao, En-Qing'
_publ_section_title
;
 Eight coordination compounds assembled from unexplored semi-rigid
 ether-based unsymmetrical tetracarboxylate and various dipyridyl ligands:
 structural variation, magnetic and photoluminescence properties
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C9CE01128E
_journal_year                    2019
_chemical_formula_sum            'C26 H15 N2 O9 Zn'
_chemical_formula_weight         564.79
_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
_audit_update_record
;
2019-07-16 deposited with the CCDC.    2019-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                103.0230(10)
_cell_angle_beta                 100.4670(10)
_cell_angle_gamma                105.7870(10)
_cell_formula_units_Z            2
_cell_length_a                   9.4735(3)
_cell_length_b                   10.9015(3)
_cell_length_c                   11.9884(4)
_cell_measurement_reflns_used    6179
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.81
_cell_measurement_theta_min      2.31
_cell_volume                     1121.10(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.994
_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  0.0241
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13147
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.805
_exptl_absorpt_coefficient_mu    1.160
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             574
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         3931
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0307
_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)+(0.0416P)²+0.7115P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0826
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3555
_reflns_number_total             3931
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce01128e2.cif
_cod_data_source_block           4
_cod_database_code               7233971
_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           2014-3
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
Zn1 Zn 0.46838(3) 0.88203(3) 0.35642(2) 0.02750(10) Uani 1 1 d . .
O1 O 0.4911(2) 1.06368(16) 0.34393(15) 0.0355(4) Uani 1 1 d . .
O2 O 0.4360(2) 1.16389(19) 0.50596(15) 0.0413(4) Uani 1 1 d . .
O3 O 0.74928(19) 1.25024(19) 0.27580(15) 0.0398(4) Uani 1 1 d . .
O4 O 0.56458(19) 1.14813(18) 0.11244(15) 0.0392(4) Uani 1 1 d . .
O5 O 0.57337(19) 1.43579(17) 0.14089(14) 0.0369(4) Uani 1 1 d . .
O6 O 0.9787(2) 1.7664(3) 0.5302(2) 0.0718(7) Uani 1 1 d . .
O7 O 1.1319(2) 1.6448(2) 0.50075(18) 0.0477(5) Uani 1 1 d . .
H7B H 1.178(5) 1.683(4) 0.579(4) 0.089(13) Uiso 1 1 d . .
O8 O 1.2455(2) 1.8334(2) 0.3766(2) 0.0584(6) Uani 1 1 d . .
O9 O 1.2834(2) 1.7142(2) 0.2194(2) 0.0574(6) Uani 1 1 d . .
N1 N 0.6290(2) 0.8651(2) 0.26575(18) 0.0320(4) Uani 1 1 d . .
N2 N 1.2075(2) 0.8736(2) -0.02985(19) 0.0365(5) Uani 1 1 d . .
C1 C 0.4581(2) 1.1560(2) 0.4052(2) 0.0277(5) Uani 1 1 d . .
C2 C 0.4403(2) 1.2645(2) 0.3522(2) 0.0269(5) Uani 1 1 d . .
C3 C 0.5151(2) 1.2951(2) 0.26625(19) 0.0255(5) Uani 1 1 d . .
C4 C 0.6185(3) 1.2247(2) 0.2177(2) 0.0280(5) Uani 1 1 d . .
C5 C 0.4977(3) 1.4008(2) 0.2249(2) 0.0299(5) Uani 1 1 d . .
C6 C 0.4051(3) 1.4712(3) 0.2609(2) 0.0399(6) Uani 1 1 d . .
H6A H 0.3954 1.5412 0.2314 0.048 Uiso 1 1 calc R U
C7 C 0.3266(3) 1.4356(3) 0.3422(3) 0.0436(6) Uani 1 1 d . .
H7A H 0.2607 1.4799 0.3653 0.052 Uiso 1 1 calc R U
C8 C 0.3462(3) 1.3350(3) 0.3887(2) 0.0363(6) Uani 1 1 d . .
H8A H 0.2960 1.3140 0.4452 0.044 Uiso 1 1 calc R U
C9 C 0.7265(3) 1.5061(2) 0.1814(2) 0.0303(5) Uani 1 1 d . .
C10 C 0.7986(3) 1.5682(2) 0.3000(2) 0.0336(5) Uani 1 1 d . .
H10A H 0.7433 1.5634 0.3564 0.040 Uiso 1 1 calc R U
C11 C 0.9527(3) 1.6376(2) 0.3352(2) 0.0339(5) Uani 1 1 d . .
C12 C 1.0243(3) 1.6927(3) 0.4657(2) 0.0425(6) Uani 1 1 d . .
C13 C 1.0357(3) 1.6485(2) 0.2505(2) 0.0344(6) Uani 1 1 d . .
C14 C 1.1983(3) 1.7357(3) 0.2845(3) 0.0447(7) Uani 1 1 d . .
C15 C 0.9614(3) 1.5842(3) 0.1326(2) 0.0381(6) Uani 1 1 d . .
H15A H 1.0163 1.5892 0.0760 0.046 Uiso 1 1 calc R U
C16 C 0.8081(3) 1.5128(3) 0.0962(2) 0.0373(6) Uani 1 1 d . .
H16A H 0.7605 1.4700 0.0164 0.045 Uiso 1 1 calc R U
C17 C 0.5966(3) 0.8073(3) 0.1506(2) 0.0419(6) Uani 1 1 d . .
H17A H 0.4953 0.7636 0.1094 0.050 Uiso 1 1 calc R U
C18 C 0.7742(3) 0.9246(4) 0.3216(3) 0.0676(11) Uani 1 1 d . .
H18A H 0.7997 0.9652 0.4028 0.081 Uiso 1 1 calc R U
C19 C 0.7049(3) 0.8088(3) 0.0892(2) 0.0449(7) Uani 1 1 d . .
H19A H 0.6761 0.7674 0.0079 0.054 Uiso 1 1 calc R U
C20 C 0.8891(3) 0.9296(4) 0.2663(3) 0.0666(11) Uani 1 1 d . .
H20A H 0.9895 0.9729 0.3098 0.080 Uiso 1 1 calc R U
C21 C 0.8561(3) 0.8709(2) 0.1465(2) 0.0284(5) Uani 1 1 d . .
C22 C 0.9776(3) 0.8736(2) 0.0832(2) 0.0284(5) Uani 1 1 d . .
C23 C 0.9471(3) 0.8010(3) -0.0349(2) 0.0395(6) Uani 1 1 d . .
H23A H 0.8478 0.7510 -0.0776 0.047 Uiso 1 1 calc R U
C24 C 1.1283(3) 0.9463(3) 0.1411(2) 0.0363(6) Uani 1 1 d . .
H24A H 1.1538 0.9968 0.2199 0.044 Uiso 1 1 calc R U
C25 C 1.0646(3) 0.8033(3) -0.0889(2) 0.0432(6) Uani 1 1 d . .
H25A H 1.0431 0.7547 -0.1680 0.052 Uiso 1 1 calc R U
C26 C 1.2403(3) 0.9440(3) 0.0826(2) 0.0406(6) Uani 1 1 d . .
H26A H 1.3409 0.9929 0.1228 0.049 Uiso 1 1 calc R U
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
O2 Zn1 O1 126.19(8) 2_676 .
O2 Zn1 N1 95.70(8) 2_676 .
O1 Zn1 N1 91.73(8) . .
O2 Zn1 O8 98.17(8) 2_676 1_445
O1 Zn1 O8 97.81(8) . 1_445
N1 Zn1 O8 153.77(9) . 1_445
O2 Zn1 O9 115.35(8) 2_676 1_445
O1 Zn1 O9 117.24(8) . 1_445
N1 Zn1 O9 93.55(8) . 1_445
O8 Zn1 O9 60.37(8) 1_445 1_445
O2 Zn1 C14 107.77(8) 2_676 1_445
O1 Zn1 C14 111.63(8) . 1_445
N1 Zn1 C14 123.64(9) . 1_445
O8 Zn1 C14 30.36(9) 1_445 1_445
O9 Zn1 C14 30.09(9) 1_445 1_445
C1 O1 Zn1 130.07(15) . .
C1 O2 Zn1 133.02(16) . 2_676
C9 O5 C5 117.08(17) . .
C12 O7 H7B 112(3) . .
C14 O8 Zn1 91.94(18) . 1_665
C14 O9 Zn1 86.49(19) . 1_665
C18 N1 C17 116.8(2) . .
C18 N1 Zn1 119.18(17) . .
C17 N1 Zn1 123.79(16) . .
C26 N2 C25 120.4(2) . .
O2 C1 O1 125.5(2) . .
O2 C1 C2 117.2(2) . .
O1 C1 C2 117.2(2) . .
C8 C2 C3 119.8(2) . .
C8 C2 C1 118.9(2) . .
C3 C2 C1 121.3(2) . .
C5 C3 C2 117.9(2) . .
C5 C3 C4 117.1(2) . .
C2 C3 C4 125.0(2) . .
O3 C4 O4 123.7(2) . .
O3 C4 C3 120.4(2) . .
O4 C4 C3 115.65(19) . .
C6 C5 C3 122.6(2) . .
C6 C5 O5 118.1(2) . .
C3 C5 O5 119.3(2) . .
C5 C6 C7 118.8(2) . .
C5 C6 H6A 120.6 . .
C7 C6 H6A 120.6 . .
C8 C7 C6 120.1(2) . .
C8 C7 H7A 119.9 . .
C6 C7 H7A 119.9 . .
C7 C8 C2 120.8(2) . .
C7 C8 H8A 119.6 . .
C2 C8 H8A 119.6 . .
O5 C9 C10 123.0(2) . .
O5 C9 C16 116.7(2) . .
C10 C9 C16 120.3(2) . .
C9 C10 C11 120.3(2) . .
C9 C10 H10A 119.9 . .
C11 C10 H10A 119.9 . .
C10 C11 C13 120.1(2) . .
C10 C11 C12 116.9(2) . .
C13 C11 C12 122.9(2) . .
O6 C12 O7 125.2(3) . .
O6 C12 C11 122.2(3) . .
O7 C12 C11 112.5(2) . .
C15 C13 C11 118.4(2) . .
C15 C13 C14 120.1(2) . .
C11 C13 C14 121.4(2) . .
O9 C14 O8 120.9(3) . .
O9 C14 C13 120.1(3) . .
O8 C14 C13 119.0(3) . .
O9 C14 Zn1 63.42(16) . 1_665
O8 C14 Zn1 57.70(14) . 1_665
C13 C14 Zn1 175.8(2) . 1_665
C16 C15 C13 122.1(2) . .
C16 C15 H15A 118.9 . .
C13 C15 H15A 118.9 . .
C15 C16 C9 118.7(2) . .
C15 C16 H16A 120.7 . .
C9 C16 H16A 120.7 . .
N1 C17 C19 123.1(2) . .
N1 C17 H17A 118.5 . .
C19 C17 H17A 118.5 . .
N1 C18 C20 123.5(3) . .
N1 C18 H18A 118.3 . .
C20 C18 H18A 118.3 . .
C17 C19 C21 120.5(2) . .
C17 C19 H19A 119.7 . .
C21 C19 H19A 119.7 . .
C18 C20 C21 120.0(3) . .
C18 C20 H20A 120.0 . .
C21 C20 H20A 120.0 . .
C20 C21 C19 116.1(2) . .
C20 C21 C22 121.7(2) . .
C19 C21 C22 122.2(2) . .
C24 C22 C23 116.8(2) . .
C24 C22 C21 121.0(2) . .
C23 C22 C21 122.1(2) . .
C25 C23 C22 120.0(2) . .
C25 C23 H23A 120.0 . .
C22 C23 H23A 120.0 . .
C26 C24 C22 120.4(2) . .
C26 C24 H24A 119.8 . .
C22 C24 H24A 119.8 . .
N2 C25 C23 121.1(2) . .
N2 C25 H25A 119.4 . .
C23 C25 H25A 119.4 . .
N2 C26 C24 121.2(2) . .
N2 C26 H26A 119.4 . .
C24 C26 H26A 119.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 1.9670(17) 2_676
Zn1 O1 1.9758(16) .
Zn1 N1 2.048(2) .
Zn1 O8 2.105(2) 1_445
Zn1 O9 2.230(2) 1_445
Zn1 C14 2.489(3) 1_445
O1 C1 1.254(3) .
O2 C1 1.251(3) .
O2 Zn1 1.9671(17) 2_676
O3 C4 1.228(3) .
O4 C4 1.269(3) .
O5 C9 1.378(3) .
O5 C5 1.400(3) .
O6 C12 1.208(3) .
O7 C12 1.312(3) .
O7 H7B 0.91(4) .
O8 C14 1.259(4) .
O8 Zn1 2.105(2) 1_665
O9 C14 1.250(4) .
O9 Zn1 2.230(2) 1_665
N1 C18 1.321(4) .
N1 C17 1.322(3) .
N2 C26 1.325(3) .
N2 C25 1.328(3) .
C1 C2 1.496(3) .
C2 C8 1.393(3) .
C2 C3 1.403(3) .
C3 C5 1.389(3) .
C3 C4 1.518(3) .
C5 C6 1.378(4) .
C6 C7 1.389(4) .
C6 H6A 0.9300 .
C7 C8 1.377(4) .
C7 H7A 0.9300 .
C8 H8A 0.9300 .
C9 C10 1.382(3) .
C9 C16 1.391(3) .
C10 C11 1.383(3) .
C10 H10A 0.9300 .
C11 C13 1.399(4) .
C11 C12 1.496(4) .
C13 C15 1.381(4) .
C13 C14 1.497(4) .
C14 Zn1 2.489(3) 1_665
C15 C16 1.380(4) .
C15 H15A 0.9300 .
C16 H16A 0.9300 .
C17 C19 1.366(4) .
C17 H17A 0.9300 .
C18 C20 1.369(4) .
C18 H18A 0.9300 .
C19 C21 1.374(3) .
C19 H19A 0.9300 .
C20 C21 1.372(4) .
C20 H20A 0.9300 .
C21 C22 1.486(3) .
C22 C24 1.387(3) .
C22 C23 1.392(3) .
C23 C25 1.382(4) .
C23 H23A 0.9300 .
C24 C26 1.377(4) .
C24 H24A 0.9300 .
C25 H25A 0.9300 .
C26 H26A 0.9300 .
