#------------------------------------------------------------------------------
#$Date: 2016-03-26 12:56:19 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180217 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/03/7110324.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_7110324
loop_
_publ_author_name
'Qin, Chao'
'Wang, Xinlong'
'Carlucci, Lucia'
'Tong, Mingliang'
'Wang, Enbo'
'Hu, Changwen'
'Xu, Lin'
_publ_section_title
;
 From arm-shaped layers to a new type of polythreaded array: a two fold
 interpenetrated three-dimensional network with a rutile
 topologyElectronic Supplementary Information (ESI) available: details of
 the synthesis and solid state emission spectra of 1. See
 http://www.rsc.org/suppdata/cc/b4/b405016a/
;
_journal_issue                   16
_journal_name_full               'Chemical Communications'
_journal_page_first              1876
_journal_page_last               1877
_journal_paper_doi               10.1039/b405016a
_journal_year                    2004
_chemical_formula_sum            'C19 H12 N2 O6 Zn'
_chemical_formula_weight         429.68
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.02(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.869(2)
_cell_length_b                   16.781(3)
_cell_length_c                   11.299(2)
_cell_measurement_reflns_used    7284
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.42
_cell_volume                     1842.7(6)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_detector_area_resol_mean 0.01
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Rigaku RAXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotation anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_sigmaI/netI    0.0714
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7284
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    1.372
_exptl_absorpt_correction_T_max  0.718
_exptl_absorpt_correction_T_min  0.615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8 March, 1995'
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       colorless
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.362
_exptl_crystal_size_mid          0.337
_exptl_crystal_size_min          0.241
_refine_diff_density_max         0.988
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       0.0034(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         4122
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.0658
_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)+(0.0920P)²+1.6347P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1569
_refine_ls_wR_factor_ref         0.1788
_reflns_number_gt                2484
_reflns_number_total             4122
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b405016asup1.cif
_cod_data_source_block           zn
_cod_original_cell_volume        1842.8(6)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7110324
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.10993(5) -0.00175(3) 0.42496(5) 0.0248(2) Uani 1 1 d .
O1 O 0.1946(4) -0.0713(3) 0.5661(4) 0.0513(11) Uani 1 1 d .
O2 O 0.0248(4) -0.0737(3) 0.6711(4) 0.0511(11) Uani 1 1 d .
O3 O -0.0777(6) -0.1959(4) 0.8433(7) 0.0881(19) Uani 1 1 d D
H3 H -0.115(13) -0.157(6) 0.875(12) 0.18(6) Uiso 1 1 d D
O4 O 0.0596(6) -0.1013(4) 0.9344(5) 0.093(2) Uani 1 1 d .
O5 O 0.3162(4) -0.4074(2) 0.9734(4) 0.0492(11) Uani 1 1 d .
O6 O 0.4850(4) -0.4043(2) 0.8665(4) 0.0467(10) Uani 1 1 d .
N1 N 0.2550(4) -0.0207(2) 0.3204(4) 0.0326(10) Uani 1 1 d .
N2 N 0.7482(7) -0.1349(5) -0.0278(6) 0.0748(19) Uani 1 1 d .
C1 C 0.3788(8) 0.0040(6) 0.3459(10) 0.106(4) Uani 1 1 d .
H1 H 0.4005 0.0388 0.4104 0.127 Uiso 1 1 calc R
C2 C 0.4818(9) -0.0169(6) 0.2854(10) 0.107(4) Uani 1 1 d .
H2 H 0.5711 0.0010 0.3121 0.129 Uiso 1 1 calc R
C3 C 0.4539(6) -0.0636(3) 0.1865(5) 0.0396(13) Uani 1 1 d .
C4 C 0.3181(8) -0.0830(5) 0.1511(8) 0.080(3) Uani 1 1 d .
H4 H 0.2915 -0.1129 0.0817 0.096 Uiso 1 1 calc R
C5 C 0.2215(7) -0.0590(5) 0.2165(7) 0.070(2) Uani 1 1 d .
H5 H 0.1292 -0.0698 0.1874 0.083 Uiso 1 1 calc R
C6 C 0.5580(6) -0.0867(4) 0.1141(5) 0.0463(14) Uani 1 1 d .
C7 C 0.6787(7) -0.0448(5) 0.1164(7) 0.0626(19) Uani 1 1 d .
H7 H 0.6981 0.0001 0.1647 0.075 Uiso 1 1 calc R
C8 C 0.7727(7) -0.0719(5) 0.0427(8) 0.068(2) Uani 1 1 d .
H8 H 0.8547 -0.0442 0.0444 0.082 Uiso 1 1 calc R
C9 C 0.6343(9) -0.1757(7) -0.0259(8) 0.094(3) Uani 1 1 d .
H9 H 0.6185 -0.2219 -0.0718 0.113 Uiso 1 1 calc R
C10 C 0.5374(8) -0.1520(6) 0.0421(8) 0.079(3) Uani 1 1 d .
H10 H 0.4568 -0.1814 0.0385 0.094 Uiso 1 1 calc R
C11 C 0.1364(5) -0.0980(3) 0.6470(5) 0.0327(11) Uani 1 1 d .
C12 C 0.2045(5) -0.1660(3) 0.7206(5) 0.0352(12) Uani 1 1 d .
C13 C 0.1495(6) -0.1975(3) 0.8145(5) 0.0414(13) Uani 1 1 d .
C14 C 0.0387(8) -0.1575(4) 0.8710(7) 0.0595(18) Uani 1 1 d .
C15 C 0.2063(6) -0.2665(3) 0.8706(5) 0.0387(13) Uani 1 1 d .
H15 H 0.1683 -0.2887 0.9328 0.046 Uiso 1 1 calc R
C16 C 0.3194(5) -0.3029(3) 0.8347(5) 0.0350(12) Uani 1 1 d .
C17 C 0.3781(5) -0.3779(3) 0.8956(5) 0.0319(11) Uani 1 1 d .
C18 C 0.3757(6) -0.2697(3) 0.7432(5) 0.0398(13) Uani 1 1 d .
H18 H 0.4528 -0.2926 0.7201 0.048 Uiso 1 1 calc R
C19 C 0.3179(6) -0.2025(3) 0.6859(5) 0.0388(13) Uani 1 1 d .
H19 H 0.3552 -0.1811 0.6227 0.047 Uiso 1 1 calc 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
O2 Zn1 O5 87.3(2) 3_556 2_556
O2 Zn1 N1 104.54(18) 3_556 .
O5 Zn1 N1 103.46(17) 2_556 .
O2 Zn1 O1 157.91(18) 3_556 .
O5 Zn1 O1 86.86(19) 2_556 .
N1 Zn1 O1 97.54(18) . .
O2 Zn1 O6 90.36(19) 3_556 4
O5 Zn1 O6 158.41(17) 2_556 4
N1 Zn1 O6 97.90(17) . 4
O1 Zn1 O6 87.31(18) . 4
O2 Zn1 Zn1 79.41(12) 3_556 3_556
O5 Zn1 Zn1 83.52(12) 2_556 3_556
N1 Zn1 Zn1 172.01(12) . 3_556
O1 Zn1 Zn1 78.77(13) . 3_556
O6 Zn1 Zn1 74.96(12) 4 3_556
C11 O1 Zn1 127.2(4) . .
C11 O2 Zn1 127.9(4) . 3_556
C17 O5 Zn1 122.4(3) . 2_546
C17 O6 Zn1 133.2(4) . 4_656
C1 N1 C5 116.0(6) . .
C1 N1 Zn1 124.2(5) . .
C5 N1 Zn1 119.8(4) . .
C8 N2 C9 118.3(7) . .
N1 C1 C2 124.8(7) . .
C3 C2 C1 119.9(7) . .
C2 C3 C4 115.3(6) . .
C2 C3 C6 123.3(6) . .
C4 C3 C6 121.1(6) . .
C5 C4 C3 120.8(7) . .
N1 C5 C4 122.0(7) . .
C10 C6 C7 117.5(6) . .
C10 C6 C3 119.9(6) . .
C7 C6 C3 122.6(6) . .
C6 C7 C8 118.3(7) . .
N2 C8 C7 122.6(7) . .
N2 C9 C10 122.1(9) . .
C6 C10 C9 121.2(8) . .
O1 C11 O2 125.4(5) . .
O1 C11 C12 117.6(5) . .
O2 C11 C12 117.1(5) . .
C13 C12 C19 119.4(5) . .
C13 C12 C11 121.4(5) . .
C19 C12 C11 118.9(5) . .
C12 C13 C15 119.3(5) . .
C12 C13 C14 124.3(5) . .
C15 C13 C14 116.1(5) . .
O4 C14 O3 126.4(7) . .
O4 C14 C13 123.1(7) . .
O3 C14 C13 110.4(7) . .
C13 C15 C16 120.8(5) . .
C18 C16 C15 119.4(5) . .
C18 C16 C17 120.7(5) . .
C15 C16 C17 119.9(5) . .
O6 C17 O5 125.8(5) . .
O6 C17 C16 117.1(5) . .
O5 C17 C16 117.1(4) . .
C19 C18 C16 119.9(5) . .
C18 C19 C12 121.1(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 2.012(4) 3_556
Zn1 O5 2.017(4) 2_556
Zn1 N1 2.034(4) .
Zn1 O1 2.034(4) .
Zn1 O6 2.040(4) 4
Zn1 Zn1 2.9779(13) 3_556
O1 C11 1.245(6) .
O2 C11 1.249(6) .
O2 Zn1 2.012(4) 3_556
O3 C14 1.307(9) .
O4 C14 1.180(9) .
O5 C17 1.256(7) .
O5 Zn1 2.017(4) 2_546
O6 C17 1.240(6) .
O6 Zn1 2.040(4) 4_656
N1 C1 1.275(8) .
N1 C5 1.329(8) .
N2 C8 1.319(10) .
N2 C9 1.321(11) .
C1 C2 1.366(10) .
C2 C3 1.353(10) .
C3 C4 1.369(9) .
C3 C6 1.473(7) .
C4 C5 1.365(10) .
C6 C10 1.359(9) .
C6 C7 1.380(9) .
C7 C8 1.425(9) .
C9 C10 1.385(9) .
C11 C12 1.499(7) .
C12 C13 1.379(7) .
C12 C19 1.391(7) .
C13 C15 1.390(7) .
C13 C14 1.516(8) .
C15 C16 1.393(7) .
C16 C18 1.374(7) .
C16 C17 1.502(7) .
C18 C19 1.374(7) .
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
_geom_hbond_site_symmetry_A
O3 H3 N2 0.852(10) 1.92(9) 2.645(8) 142(13) 1_456
