#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/75/7207539.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_7207539
loop_
_publ_author_name
'Wang, Nan'
'Feng, Yue-Chao'
'Shi, Wei'
'Zhao, Bin'
'Cheng, Peng'
'Liao, Dai-Zheng'
'Yan, Shi-Ping'
_publ_section_title
;
 Synthesis, structure, fluorescent and magnetic properties of a series of
 coordination polymers based on a long and flexible bis-triazole ligand
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              2769
_journal_paper_doi               10.1039/c2ce06290a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C18 H20.5 N7 O7.25 Zn'
_chemical_formula_weight         516.30
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_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                 113.573(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.264(2)
_cell_length_b                   15.8241(16)
_cell_length_c                   16.1914(16)
_cell_measurement_reflns_used    3782
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.28
_cell_volume                     4758.7(8)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_av_sigmaI/netI    0.0866
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12807
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    1.085
_exptl_absorpt_correction_T_max  0.827
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2123
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.953
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         4321
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1165
_refine_ls_R_factor_gt           0.0674
_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)+(0.0701P)²+4.7740P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1466
_refine_ls_wR_factor_ref         0.1670
_reflns_number_gt                2638
_reflns_number_total             4321
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06290a.txt
_cod_data_source_block           c090530n
_cod_original_sg_symbol_H-M      C2/m
_cod_original_formula_sum        'C18 H20.50 N7 O7.25 Zn'
_cod_database_code               7207539
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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 0.50781(4) 0.0000 0.75523(5) 0.0213(2) Uani 1 2 d S
Zn2 Zn 0.5000 0.0000 1.0000 0.0259(3) Uani 1 4 d S
Zn3 Zn 0.5000 0.0000 0.5000 0.0271(3) Uani 1 4 d S
C1 C 0.5813(3) -0.1616(3) 0.5969(3) 0.0305(13) Uani 1 1 d .
H1 H 0.5880 -0.1763 0.5451 0.037 Uiso 1 1 calc R
C2 C 0.5872(3) -0.1599(3) 0.7313(3) 0.0267(12) Uani 1 1 d .
H2 H 0.5984 -0.1734 0.7913 0.032 Uiso 1 1 calc R
C3 C 0.6553(3) -0.2796(3) 0.6972(3) 0.0283(12) Uani 1 1 d .
C4 C 0.6776(4) -0.3102(5) 0.6341(4) 0.063(2) Uani 1 1 d .
H4 H 0.6641 -0.2843 0.5781 0.076 Uiso 1 1 calc R
C5 C 0.7214(4) -0.3814(4) 0.6561(4) 0.0570(19) Uani 1 1 d .
H5 H 0.7367 -0.4030 0.6133 0.068 Uiso 1 1 calc R
C6 C 0.7433(3) -0.4217(3) 0.7388(4) 0.0311(13) Uani 1 1 d .
C7 C 0.7213(4) -0.3870(5) 0.7998(4) 0.063(2) Uani 1 1 d .
H7 H 0.7358 -0.4113 0.8566 0.075 Uiso 1 1 calc R
C8 C 0.6772(4) -0.3155(4) 0.7794(4) 0.065(2) Uani 1 1 d .
H8 H 0.6631 -0.2925 0.8226 0.077 Uiso 1 1 calc R
C9 C 0.7908(4) -0.5000 0.7608(6) 0.037(2) Uani 1 2 d S
H9A H 0.8199 -0.5000 0.7256 0.044 Uiso 1 2 calc SR
H9B H 0.8228 -0.5000 0.8241 0.044 Uiso 1 2 calc SR
C10 C 0.4260(3) 0.1645(3) 0.7685(3) 0.0270(12) Uani 1 1 d .
H10 H 0.4201 0.1808 0.7108 0.032 Uiso 1 1 calc R
C11 C 0.4196(3) 0.1619(4) 0.8978(3) 0.0321(13) Uani 1 1 d .
H11 H 0.4083 0.1761 0.9464 0.039 Uiso 1 1 calc R
C12 C 0.3522(3) 0.2789(3) 0.7953(3) 0.0321(13) Uani 1 1 d .
C13 C 0.3298(3) 0.3125(4) 0.7096(4) 0.0546(18) Uani 1 1 d .
H13 H 0.3443 0.2885 0.6672 0.065 Uiso 1 1 calc R
C14 C 0.2850(3) 0.3825(4) 0.6883(4) 0.0487(17) Uani 1 1 d .
H14 H 0.2693 0.4044 0.6303 0.058 Uiso 1 1 calc R
C15 C 0.2633(3) 0.4202(3) 0.7472(4) 0.0315(13) Uani 1 1 d .
C16 C 0.2844(4) 0.3870(4) 0.8313(4) 0.0556(18) Uani 1 1 d .
H16 H 0.2682 0.4108 0.8723 0.067 Uiso 1 1 calc R
C17 C 0.3309(4) 0.3165(4) 0.8566(4) 0.0569(19) Uani 1 1 d .
H17 H 0.3471 0.2955 0.9150 0.068 Uiso 1 1 calc R
C18 C 0.2166(4) 0.5000 0.7238(5) 0.0327(18) Uani 1 2 d S
H18A H 0.1859 0.5000 0.6599 0.039 Uiso 1 2 calc SR
H18B H 0.1858 0.5000 0.7569 0.039 Uiso 1 2 calc SR
C19 C 0.6316(4) 0.0000 0.9420(5) 0.039(2) Uani 1 2 d S
H19 H 0.6817 0.0000 0.9688 0.047 Uiso 1 2 calc SR
C20 C 0.3745(4) 0.0000 0.5637(5) 0.038(2) Uani 1 2 d S
H20 H 0.3245 0.0000 0.5409 0.046 Uiso 1 2 calc SR
N1 N 0.5432(2) -0.0979(3) 0.6028(2) 0.0261(10) Uani 1 1 d .
N2 N 0.5475(2) -0.0961(3) 0.6896(2) 0.0262(10) Uani 1 1 d .
N3 N 0.6104(2) -0.2042(3) 0.6765(3) 0.0265(10) Uani 1 1 d .
N4 N 0.4635(2) 0.0975(3) 0.8117(2) 0.0249(10) Uani 1 1 d .
N5 N 0.4592(2) 0.0966(3) 0.8967(2) 0.0271(10) Uani 1 1 d .
N6 N 0.3973(2) 0.2061(3) 0.8201(3) 0.0289(10) Uani 1 1 d .
O1 O 0.4043(3) 0.0000 0.6472(3) 0.0364(14) Uani 1 2 d S
O2 O 0.3994(3) 0.0000 0.5062(3) 0.0387(14) Uani 1 2 d S
O3 O 0.6015(3) 0.0000 0.9964(3) 0.0356(13) Uani 1 2 d S
O4 O 0.6059(2) 0.0000 0.8594(3) 0.0306(12) Uani 1 2 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
O4 Zn1 O1 180 . .
O4 Zn1 N4 94.77(14) . .
O1 Zn1 N4 84.72(14) . .
O4 Zn1 N4 94.77(14) . 6
O1 Zn1 N4 84.72(14) . 6
N4 Zn1 N4 91.0(2) . 6
O4 Zn1 N2 88.60(14) . 6
O1 Zn1 N2 91.92(14) . 6
N4 Zn1 N2 90.27(15) . 6
N4 Zn1 N2 176.28(14) 6 6
O4 Zn1 N2 88.60(14) . .
O1 Zn1 N2 91.92(14) . .
N4 Zn1 N2 176.28(14) . .
N4 Zn1 N2 90.27(15) 6 .
N2 Zn1 N2 88.2(2) 6 .
O3 Zn2 O3 180 5_657 .
O3 Zn2 N5 93.12(14) 5_657 2_657
O3 Zn2 N5 86.88(14) . 2_657
O3 Zn2 N5 86.88(14) 5_657 6
O3 Zn2 N5 93.12(14) . 6
N5 Zn2 N5 180 2_657 6
O3 Zn2 N5 93.12(14) 5_657 5_657
O3 Zn2 N5 86.88(14) . 5_657
N5 Zn2 N5 89.5(2) 2_657 5_657
N5 Zn2 N5 90.5(2) 6 5_657
O3 Zn2 N5 86.88(14) 5_657 .
O3 Zn2 N5 93.12(14) . .
N5 Zn2 N5 90.5(2) 2_657 .
N5 Zn2 N5 89.5(2) 6 .
N5 Zn2 N5 180 5_657 .
O2 Zn3 O2 180 5_656 .
O2 Zn3 N1 86.30(14) 5_656 6
O2 Zn3 N1 93.70(14) . 6
O2 Zn3 N1 93.70(14) 5_656 2_656
O2 Zn3 N1 86.30(14) . 2_656
N1 Zn3 N1 180 6 2_656
O2 Zn3 N1 86.30(14) 5_656 .
O2 Zn3 N1 93.70(14) . .
N1 Zn3 N1 90.3(2) 6 .
N1 Zn3 N1 89.7(2) 2_656 .
O2 Zn3 N1 93.70(14) 5_656 5_656
O2 Zn3 N1 86.30(14) . 5_656
N1 Zn3 N1 89.7(2) 6 5_656
N1 Zn3 N1 90.3(2) 2_656 5_656
N1 Zn3 N1 180 . 5_656
N1 C1 N3 111.0(4) . .
N1 C1 H1 124.5 . .
N3 C1 H1 124.5 . .
N2 C2 N3 111.5(4) . .
N2 C2 H2 124.3 . .
N3 C2 H2 124.3 . .
C8 C3 C4 120.9(5) . .
C8 C3 N3 120.0(5) . .
C4 C3 N3 118.9(5) . .
C3 C4 C5 117.7(6) . .
C3 C4 H4 121.1 . .
C5 C4 H4 121.1 . .
C4 C5 C6 123.1(6) . .
C4 C5 H5 118.5 . .
C6 C5 H5 118.5 . .
C7 C6 C5 116.5(5) . .
C7 C6 C9 121.6(6) . .
C5 C6 C9 121.9(6) . .
C6 C7 C8 121.6(6) . .
C6 C7 H7 119.2 . .
C8 C7 H7 119.2 . .
C3 C8 C7 120.1(6) . .
C3 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
C6 C9 C6 109.1(6) 6_545 .
C6 C9 H9A 109.9 6_545 .
C6 C9 H9A 109.9 . .
C6 C9 H9B 109.9 6_545 .
C6 C9 H9B 109.9 . .
H9A C9 H9B 108.3 . .
N4 C10 N6 111.0(4) . .
N4 C10 H10 124.5 . .
N6 C10 H10 124.5 . .
N5 C11 N6 112.0(4) . .
N5 C11 H11 124.0 . .
N6 C11 H11 124.0 . .
C17 C12 C13 119.3(5) . .
C17 C12 N6 120.0(5) . .
C13 C12 N6 120.7(5) . .
C12 C13 C14 118.5(6) . .
C12 C13 H13 120.7 . .
C14 C13 H13 120.7 . .
C15 C14 C13 123.2(6) . .
C15 C14 H14 118.4 . .
C13 C14 H14 118.4 . .
C14 C15 C16 118.6(5) . .
C14 C15 C18 122.5(6) . .
C16 C15 C18 118.9(6) . .
C15 C16 C17 120.2(6) . .
C15 C16 H16 119.9 . .
C17 C16 H16 119.9 . .
C12 C17 C16 120.1(6) . .
C12 C17 H17 120.0 . .
C16 C17 H17 120.0 . .
C15 C18 C15 111.0(6) 6_565 .
C15 C18 H18A 109.4 6_565 .
C15 C18 H18A 109.4 . .
C15 C18 H18B 109.4 6_565 .
C15 C18 H18B 109.4 . .
H18A C18 H18B 108.0 . .
O4 C19 O3 130.7(7) . .
O4 C19 H19 114.7 . .
O3 C19 H19 114.7 . .
O2 C20 O1 131.3(7) . .
O2 C20 H20 114.3 . .
O1 C20 H20 114.3 . .
C1 N1 N2 107.2(4) . .
C1 N1 Zn3 124.3(3) . .
N2 N1 Zn3 127.4(3) . .
C2 N2 N1 106.8(4) . .
C2 N2 Zn1 124.0(3) . .
N1 N2 Zn1 128.9(3) . .
C2 N3 C1 103.5(4) . .
C2 N3 C3 128.5(4) . .
C1 N3 C3 128.0(4) . .
C10 N4 N5 105.9(4) . .
C10 N4 Zn1 126.4(3) . .
N5 N4 Zn1 127.0(3) . .
C11 N5 N4 106.4(4) . .
C11 N5 Zn2 126.2(3) . .
N4 N5 Zn2 127.2(3) . .
C11 N6 C10 104.8(4) . .
C11 N6 C12 128.4(5) . .
C10 N6 C12 126.9(4) . .
C20 O1 Zn1 141.8(5) . .
C20 O2 Zn3 138.3(5) . .
C19 O3 Zn2 141.5(5) . .
C19 O4 Zn1 139.0(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O4 2.029(5) .
Zn1 O1 2.127(5) .
Zn1 N4 2.163(4) .
Zn1 N4 2.163(4) 6
Zn1 N2 2.184(4) 6
Zn1 N2 2.184(4) .
Zn2 O3 2.081(5) 5_657
Zn2 O3 2.081(5) .
Zn2 N5 2.172(4) 2_657
Zn2 N5 2.172(4) 6
Zn2 N5 2.172(4) 5_657
Zn2 N5 2.172(4) .
Zn3 O2 2.081(5) 5_656
Zn3 O2 2.081(5) .
Zn3 N1 2.184(4) 6
Zn3 N1 2.184(4) 2_656
Zn3 N1 2.184(4) .
Zn3 N1 2.184(4) 5_656
C1 N1 1.298(6) .
C1 N3 1.363(6) .
C1 H1 0.9300 .
C2 N2 1.300(6) .
C2 N3 1.353(6) .
C2 H2 0.9300 .
C3 C8 1.349(7) .
C3 C4 1.361(7) .
C3 N3 1.456(6) .
C4 C5 1.389(9) .
C4 H4 0.9300 .
C5 C6 1.387(8) .
C5 H5 0.9300 .
C6 C7 1.352(8) .
C6 C9 1.521(7) .
C7 C8 1.397(9) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 C6 1.521(7) 6_545
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 N4 1.328(6) .
C10 N6 1.363(6) .
C10 H10 0.9300 .
C11 N5 1.312(6) .
C11 N6 1.349(6) .
C11 H11 0.9300 .
C12 C17 1.366(7) .
C12 C13 1.381(7) .
C12 N6 1.425(6) .
C13 C14 1.385(8) .
C13 H13 0.9300 .
C14 C15 1.340(7) .
C14 H14 0.9300 .
C15 C16 1.359(8) .
C15 C18 1.532(6) .
C16 C17 1.412(8) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C15 1.532(6) 6_565
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 O4 1.226(8) .
C19 O3 1.256(9) .
C19 H19 0.9300 .
C20 O2 1.223(8) .
C20 O1 1.240(8) .
C20 H20 0.9300 .
N1 N2 1.372(5) .
N4 N5 1.413(5) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.007 -0.043 0.003 1610.5 118.6
2 0.750 0.250 0.500 36.9 2.8
3 0.250 0.250 0.500 36.8 2.9
4 0.250 0.750 0.500 36.9 2.8
5 0.750 0.750 0.500 36.8 2.9
