#------------------------------------------------------------------------------
#$Date: 2019-11-28 17:40:09 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244200 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/85/7238519.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_7238519
loop_
_publ_author_name
'Kan, Wei-Qiu'
'Yang, Jin'
'Liu, Ying-Ying'
'Ma, Jian-Fang'
_publ_section_title
;
 Effect of organic anions on the self-assembly of Zn(ii)-containing
 coordination polymers based on trigonal N-donor ligands
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              6934
_journal_paper_doi               10.1039/c2ce25907a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C23 H16 N8 O4 Zn, (H2 O)'
_chemical_formula_sum            'C23 H18 N8 O5 Zn'
_chemical_formula_weight         551.82
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                114.656(6)
_cell_angle_beta                 104.715(4)
_cell_angle_gamma                95.911(5)
_cell_formula_units_Z            2
_cell_length_a                   10.8170(5)
_cell_length_b                   11.0298(7)
_cell_length_c                   11.3773(6)
_cell_measurement_reflns_used    2623
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1938
_cell_measurement_theta_min      3.3276
_cell_volume                     1159.00(14)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0543
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7289
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.33
_exptl_absorpt_coefficient_mu    1.114
_exptl_absorpt_correction_T_max  0.8247
_exptl_absorpt_correction_T_min  0.7917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4214
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0509P)²+1.0497P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1192
_reflns_number_gt                3418
_reflns_number_total             4214
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c2ce25907a.txt
_cod_data_source_block           compound-3
_cod_original_cell_volume        1159.00(12)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7238519
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.69586(4) 0.13303(4) 0.15641(4) 0.03175(16) Uani 1 1 d .
C1 C 0.7220(5) -0.0627(5) -0.1228(4) 0.0488(11) Uani 1 1 d .
H1 H 0.7221 0.0033 -0.1537 0.059 Uiso 1 1 calc R
C2 C 0.7185(3) -0.1543(4) 0.0046(3) 0.0313(8) Uani 1 1 d .
H2 H 0.7154 -0.1718 0.0771 0.038 Uiso 1 1 calc R
C3 C 0.7233(4) -0.3887(4) -0.1555(4) 0.0360(9) Uani 1 1 d .
H3A H 0.6460 -0.4446 -0.2350 0.043 Uiso 1 1 calc R
H3B H 0.7171 -0.4103 -0.0825 0.043 Uiso 1 1 calc R
C4 C 0.9409(3) -0.5298(3) -0.3188(3) 0.0295(8) Uani 1 1 d .
C5 C 0.9645(3) -0.6209(3) -0.4447(3) 0.0291(8) Uani 1 1 d .
C6 C 0.8615(4) -0.6823(4) -0.5663(3) 0.0312(8) Uani 1 1 d .
H6 H 0.7801 -0.6627 -0.5654 0.037 Uiso 1 1 calc R
C7 C 0.9896(4) -0.7949(4) -0.6856(4) 0.0421(10) Uani 1 1 d .
H7 H 0.9985 -0.8555 -0.7677 0.051 Uiso 1 1 calc R
C8 C 1.0972(4) -0.7373(5) -0.5710(4) 0.0522(11) Uani 1 1 d .
H8 H 1.1780 -0.7566 -0.5755 0.063 Uiso 1 1 calc R
C9 C 1.0852(4) -0.6491(4) -0.4468(4) 0.0449(10) Uani 1 1 d .
H9 H 1.1572 -0.6099 -0.3667 0.054 Uiso 1 1 calc R
C10 C 0.9666(3) -0.4013(4) -0.1129(3) 0.0297(8) Uani 1 1 d .
C11 C 1.0234(4) -0.3161(4) 0.0375(3) 0.0334(8) Uani 1 1 d .
C12 C 1.1549(4) -0.3010(4) 0.1042(4) 0.0419(10) Uani 1 1 d .
H12 H 1.2090 -0.3432 0.0562 0.050 Uiso 1 1 calc R
C13 C 1.2025(4) -0.2207(5) 0.2448(4) 0.0509(11) Uani 1 1 d .
H13 H 1.2901 -0.2080 0.2933 0.061 Uiso 1 1 calc R
C14 C 1.1199(5) -0.1599(4) 0.3122(4) 0.0499(11) Uani 1 1 d .
H14 H 1.1510 -0.1049 0.4066 0.060 Uiso 1 1 calc R
C15 C 0.9914(5) -0.1814(5) 0.2390(4) 0.0532(12) Uani 1 1 d .
H15 H 0.9359 -0.1404 0.2857 0.064 Uiso 1 1 calc R
C16 C 0.6141(4) 0.3401(4) 0.1262(4) 0.0362(9) Uani 1 1 d .
C17 C 0.5572(3) 0.4232(4) 0.0604(4) 0.0308(8) Uani 1 1 d .
C18 C 0.5009(4) 0.3653(4) -0.0804(4) 0.0342(8) Uani 1 1 d .
H18 H 0.5014 0.2750 -0.1351 0.041 Uiso 1 1 calc R
C19 C 0.4437(4) 0.4415(4) -0.1402(4) 0.0377(9) Uani 1 1 d .
H19 H 0.4055 0.4016 -0.2348 0.045 Uiso 1 1 calc R
C20 C 0.6292(4) 0.0175(4) 0.3108(3) 0.0336(9) Uani 1 1 d .
C21 C 0.5601(3) 0.0086(4) 0.4082(3) 0.0285(8) Uani 1 1 d .
C22 C 0.4823(4) 0.0973(4) 0.4544(3) 0.0330(8) Uani 1 1 d .
H22 H 0.4705 0.1631 0.4242 0.040 Uiso 1 1 calc R
C23 C 0.4215(4) 0.0890(4) 0.5455(3) 0.0333(8) Uani 1 1 d .
H23 H 0.3686 0.1485 0.5756 0.040 Uiso 1 1 calc R
N1 N 0.7177(3) -0.0350(3) 0.0045(3) 0.0329(7) Uani 1 1 d .
N2 N 0.7261(4) -0.1871(4) -0.1972(3) 0.0500(9) Uani 1 1 d .
N3 N 0.7245(3) -0.2450(3) -0.1130(3) 0.0325(7) Uani 1 1 d .
N4 N 0.8402(3) -0.4232(3) -0.1890(3) 0.0303(7) Uani 1 1 d .
N5 N 0.8224(3) -0.5066(3) -0.3225(3) 0.0317(7) Uani 1 1 d .
N6 N 1.0331(3) -0.4663(3) -0.1918(3) 0.0324(7) Uani 1 1 d .
N7 N 0.8722(3) -0.7688(3) -0.6861(3) 0.0316(7) Uani 1 1 d .
N8 N 0.9414(3) -0.2589(4) 0.1027(3) 0.0454(8) Uani 1 1 d .
O1 O 0.6269(3) 0.2238(3) 0.0473(3) 0.0457(7) Uani 1 1 d .
O2 O 0.6441(3) 0.3855(3) 0.2513(3) 0.0584(8) Uani 1 1 d .
O3 O 0.5862(3) 0.0876(3) 0.2503(3) 0.0410(7) Uani 1 1 d .
O4 O 0.7206(3) -0.0387(3) 0.2969(3) 0.0468(7) Uani 1 1 d .
O1W O 0.5723(5) 0.5743(5) 0.4529(5) 0.1210(17) Uani 1 1 d .
H1A H 0.6099 0.5194 0.4045 0.181 Uiso 1 1 d R
H1B H 0.5987 0.6530 0.4597 0.181 Uiso 1 1 d R
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
O3 Zn1 O1 117.25(12) . .
O3 Zn1 N1 112.94(12) . .
O1 Zn1 N1 97.88(12) . .
O3 Zn1 N7 100.77(11) . 1_566
O1 Zn1 N7 118.52(12) . 1_566
N1 Zn1 N7 109.91(12) . 1_566
N2 C1 N1 115.0(4) . .
N2 C1 H1 122.5 . .
N1 C1 H1 122.5 . .
N1 C2 N3 110.0(3) . .
N1 C2 H2 125.0 . .
N3 C2 H2 125.0 . .
N3 C3 N4 112.4(3) . .
N3 C3 H3A 109.1 . .
N4 C3 H3A 109.1 . .
N3 C3 H3B 109.1 . .
N4 C3 H3B 109.1 . .
H3A C3 H3B 107.9 . .
N5 C4 N6 114.7(3) . .
N5 C4 C5 120.6(3) . .
N6 C4 C5 124.7(3) . .
C9 C5 C6 118.0(3) . .
C9 C5 C4 123.1(3) . .
C6 C5 C4 118.9(3) . .
N7 C6 C5 123.6(3) . .
N7 C6 H6 118.2 . .
C5 C6 H6 118.2 . .
N7 C7 C8 123.1(4) . .
N7 C7 H7 118.5 . .
C8 C7 H7 118.5 . .
C7 C8 C9 119.3(4) . .
C7 C8 H8 120.3 . .
C9 C8 H8 120.3 . .
C5 C9 C8 118.6(4) . .
C5 C9 H9 120.7 . .
C8 C9 H9 120.7 . .
N6 C10 N4 110.3(3) . .
N6 C10 C11 124.4(3) . .
N4 C10 C11 125.3(3) . .
N8 C11 C12 123.2(3) . .
N8 C11 C10 116.7(3) . .
C12 C11 C10 120.0(3) . .
C13 C12 C11 117.5(4) . .
C13 C12 H12 121.2 . .
C11 C12 H12 121.2 . .
C14 C13 C12 119.7(4) . .
C14 C13 H13 120.2 . .
C12 C13 H13 120.2 . .
C15 C14 C13 119.0(4) . .
C15 C14 H14 120.5 . .
C13 C14 H14 120.5 . .
N8 C15 C14 123.1(4) . .
N8 C15 H15 118.5 . .
C14 C15 H15 118.5 . .
O2 C16 O1 123.6(4) . .
O2 C16 C17 119.6(4) . .
O1 C16 C17 116.8(3) . .
C18 C17 C19 119.0(3) . 2_665
C18 C17 C16 120.6(3) . .
C19 C17 C16 120.4(3) 2_665 .
C17 C18 C19 120.2(3) . .
C17 C18 H18 119.9 . .
C19 C18 H18 119.9 . .
C18 C19 C17 120.8(3) . 2_665
C18 C19 H19 119.6 . .
C17 C19 H19 119.6 2_665 .
O4 C20 O3 125.3(3) . .
O4 C20 C21 119.6(3) . .
O3 C20 C21 115.1(3) . .
C22 C21 C23 119.6(3) . 2_656
C22 C21 C20 121.3(3) . .
C23 C21 C20 119.1(3) 2_656 .
C21 C22 C23 120.5(3) . .
C21 C22 H22 119.8 . .
C23 C22 H22 119.8 . .
C22 C23 C21 119.9(3) . 2_656
C22 C23 H23 120.0 . .
C21 C23 H23 120.0 2_656 .
C2 N1 C1 102.4(3) . .
C2 N1 Zn1 124.9(2) . .
C1 N1 Zn1 132.4(3) . .
C1 N2 N3 102.3(3) . .
C2 N3 N2 110.3(3) . .
C2 N3 C3 127.4(3) . .
N2 N3 C3 122.3(3) . .
C10 N4 N5 109.4(3) . .
C10 N4 C3 133.7(3) . .
N5 N4 C3 116.5(3) . .
C4 N5 N4 102.6(3) . .
C10 N6 C4 103.0(3) . .
C7 N7 C6 117.4(3) . .
C7 N7 Zn1 127.5(3) . 1_544
C6 N7 Zn1 114.5(2) . 1_544
C11 N8 C15 117.4(4) . .
C16 O1 Zn1 108.9(2) . .
C20 O3 Zn1 115.5(2) . .
H1A O1W H1B 107.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 1.941(2) .
Zn1 O1 1.954(3) .
Zn1 N1 2.026(3) .
Zn1 N7 2.059(3) 1_566
C1 N2 1.290(5) .
C1 N1 1.364(4) .
C1 H1 0.9300 .
C2 N1 1.317(5) .
C2 N3 1.318(4) .
C2 H2 0.9300 .
C3 N3 1.449(5) .
C3 N4 1.453(4) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 N5 1.326(5) .
C4 N6 1.361(4) .
C4 C5 1.471(5) .
C5 C9 1.376(5) .
C5 C6 1.377(5) .
C6 N7 1.341(4) .
C6 H6 0.9300 .
C7 N7 1.331(5) .
C7 C8 1.358(6) .
C7 H7 0.9300 .
C8 C9 1.390(6) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 N6 1.318(4) .
C10 N4 1.354(4) .
C10 C11 1.481(5) .
C11 N8 1.340(5) .
C11 C12 1.387(5) .
C12 C13 1.383(5) .
C12 H12 0.9300 .
C13 C14 1.371(6) .
C13 H13 0.9300 .
C14 C15 1.364(6) .
C14 H14 0.9300 .
C15 N8 1.342(5) .
C15 H15 0.9300 .
C16 O2 1.232(5) .
C16 O1 1.269(5) .
C16 C17 1.494(5) .
C17 C18 1.385(5) .
C17 C19 1.389(5) 2_665
C18 C19 1.386(5) .
C18 H18 0.9300 .
C19 C17 1.389(5) 2_665
C19 H19 0.9300 .
C20 O4 1.229(5) .
C20 O3 1.282(4) .
C20 C21 1.514(5) .
C21 C22 1.381(5) .
C21 C23 1.392(5) 2_656
C22 C23 1.389(5) .
C22 H22 0.9300 .
C23 C21 1.392(5) 2_656
C23 H23 0.9300 .
N2 N3 1.358(4) .
N4 N5 1.356(4) .
N7 Zn1 2.059(3) 1_544
O1W H1A 0.8500 .
O1W H1B 0.8499 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1W H1A O2 0.85 1.91 2.730(6) 161.8
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N5 C4 C5 C9 -179.7(4) . .
N6 C4 C5 C9 -1.5(6) . .
N5 C4 C5 C6 -0.3(5) . .
N6 C4 C5 C6 178.0(3) . .
C9 C5 C6 N7 0.6(5) . .
C4 C5 C6 N7 -178.8(3) . .
N7 C7 C8 C9 1.6(7) . .
C6 C5 C9 C8 0.2(6) . .
C4 C5 C9 C8 179.6(4) . .
C7 C8 C9 C5 -1.2(7) . .
N6 C10 C11 N8 -178.9(3) . .
N4 C10 C11 N8 1.4(5) . .
N6 C10 C11 C12 -0.1(5) . .
N4 C10 C11 C12 -179.8(3) . .
N8 C11 C12 C13 -1.1(6) . .
C10 C11 C12 C13 -179.8(4) . .
C11 C12 C13 C14 0.0(6) . .
C12 C13 C14 C15 0.7(7) . .
C13 C14 C15 N8 -0.5(7) . .
O2 C16 C17 C18 -168.2(4) . .
O1 C16 C17 C18 10.8(5) . .
O2 C16 C17 C19 9.8(6) . 2_665
O1 C16 C17 C19 -171.3(3) . 2_665
C19 C17 C18 C19 -0.5(6) 2_665 .
C16 C17 C18 C19 177.5(3) . .
C17 C18 C19 C17 0.5(6) . 2_665
O4 C20 C21 C22 162.9(3) . .
O3 C20 C21 C22 -16.1(5) . .
O4 C20 C21 C23 -15.5(5) . 2_656
O3 C20 C21 C23 165.6(3) . 2_656
C23 C21 C22 C23 -0.5(6) 2_656 .
C20 C21 C22 C23 -178.9(3) . .
C21 C22 C23 C21 0.5(6) . 2_656
N3 C2 N1 C1 0.7(4) . .
N3 C2 N1 Zn1 175.2(2) . .
N2 C1 N1 C2 -0.4(5) . .
N2 C1 N1 Zn1 -174.3(3) . .
O3 Zn1 N1 C2 -31.5(3) . .
O1 Zn1 N1 C2 -155.6(3) . .
N7 Zn1 N1 C2 80.1(3) 1_566 .
O3 Zn1 N1 C1 141.3(4) . .
O1 Zn1 N1 C1 17.2(4) . .
N7 Zn1 N1 C1 -107.1(4) 1_566 .
N1 C1 N2 N3 -0.1(5) . .
N1 C2 N3 N2 -0.8(4) . .
N1 C2 N3 C3 -178.0(3) . .
C1 N2 N3 C2 0.5(4) . .
C1 N2 N3 C3 177.8(4) . .
N4 C3 N3 C2 -121.1(4) . .
N4 C3 N3 N2 62.0(4) . .
N6 C10 N4 N5 0.6(4) . .
C11 C10 N4 N5 -179.7(3) . .
N6 C10 N4 C3 173.1(3) . .
C11 C10 N4 C3 -7.1(6) . .
N3 C3 N4 C10 75.9(5) . .
N3 C3 N4 N5 -112.0(3) . .
N6 C4 N5 N4 -0.3(4) . .
C5 C4 N5 N4 178.2(3) . .
C10 N4 N5 C4 -0.2(4) . .
C3 N4 N5 C4 -174.2(3) . .
N4 C10 N6 C4 -0.7(4) . .
C11 C10 N6 C4 179.6(3) . .
N5 C4 N6 C10 0.6(4) . .
C5 C4 N6 C10 -177.8(3) . .
C8 C7 N7 C6 -0.7(6) . .
C8 C7 N7 Zn1 -170.8(3) . 1_544
C5 C6 N7 C7 -0.4(5) . .
C5 C6 N7 Zn1 170.9(3) . 1_544
C12 C11 N8 C15 1.3(6) . .
C10 C11 N8 C15 -180.0(4) . .
C14 C15 N8 C11 -0.5(6) . .
O2 C16 O1 Zn1 1.3(5) . .
C17 C16 O1 Zn1 -177.6(2) . .
O3 Zn1 O1 C16 63.7(3) . .
N1 Zn1 O1 C16 -175.4(3) . .
N7 Zn1 O1 C16 -57.6(3) 1_566 .
O4 C20 O3 Zn1 -11.4(5) . .
C21 C20 O3 Zn1 167.4(2) . .
O1 Zn1 O3 C20 174.1(2) . .
N1 Zn1 O3 C20 61.4(3) . .
N7 Zn1 O3 C20 -55.7(3) 1_566 .
