#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:25:46 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179578 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/43/4504306.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_4504306
loop_
_publ_author_name
'Tian, Zhengfang'
'Lin, Jianguo'
'Su, Yang'
'Wen, Lili'
'Liu, Yangmei'
'Zhu, Huizhen'
'Meng, Qing-Jin'
_publ_section_title
;
 Flexible Ligand, Structural, and Topological Diversity:  Isomerism
 in Zn(NO3)2Coordination Polymers
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1863
_journal_paper_doi               10.1021/cg070274z
_journal_volume                  7
_journal_year                    2007
_chemical_formula_moiety         'C22 H18 N4 O4 Zn'
_chemical_formula_sum            'C22 H18 N4 O4 Zn'
_chemical_formula_weight         467.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                108.367(5)
_cell_angle_beta                 103.743(5)
_cell_angle_gamma                91.988(5)
_cell_formula_units_Z            2
_cell_length_a                   9.601(3)
_cell_length_b                   9.690(3)
_cell_length_c                   11.815(3)
_cell_measurement_reflns_used    962
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.80
_cell_measurement_theta_min      2.20
_cell_volume                     1006.2(5)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0764
_diffrn_reflns_av_sigmaI/netI    0.0836
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5043
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    1.259
_exptl_absorpt_correction_T_max  0.727
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.839
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3482
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0478
_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)+(0.0390P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1036
_reflns_number_gt                2801
_reflns_number_total             3482
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070274zsi20070320_113332.cif
_cod_data_source_block           11
_cod_original_cell_volume        1006.1(5)
_cod_database_code               4504306
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 0.47737(4) 0.10347(5) 0.24522(3) 0.03388(16) Uani 1 1 d .
C1 C 0.7482(4) 0.0030(4) 0.3076(3) 0.0414(9) Uani 1 1 d .
C2 C 0.8783(4) -0.0012(4) 0.4078(3) 0.0357(9) Uani 1 1 d .
C3 C 1.0123(4) -0.0059(4) 0.3860(3) 0.0411(9) Uani 1 1 d .
H3 H 1.0216 -0.0102 0.3084 0.049 Uiso 1 1 calc R
C4 C 0.8662(4) 0.0045(4) 0.5232(3) 0.0410(9) Uani 1 1 d .
H4 H 0.7762 0.0073 0.5398 0.049 Uiso 1 1 calc R
C5 C 0.4313(4) 0.2974(4) 0.1188(3) 0.0384(9) Uani 1 1 d .
C6 C 0.4674(4) 0.4003(4) 0.0561(3) 0.0361(8) Uani 1 1 d .
C7 C 0.6061(4) 0.4294(5) 0.0499(4) 0.0523(11) Uani 1 1 d .
H7 H 0.6793 0.3820 0.0832 0.063 Uiso 1 1 calc R
C8 C 0.3626(4) 0.4727(5) 0.0050(4) 0.0545(11) Uani 1 1 d .
H8 H 0.2679 0.4545 0.0078 0.065 Uiso 1 1 calc R
C9 C 0.3296(4) 0.3292(4) 0.4029(3) 0.0435(10) Uani 1 1 d .
H9 H 0.2763 0.3482 0.3338 0.052 Uiso 1 1 calc R
C10 C 0.4722(5) 0.2362(5) 0.5185(3) 0.0573(12) Uani 1 1 d .
H10 H 0.5381 0.1773 0.5448 0.069 Uiso 1 1 calc R
C11 C 0.4170(5) 0.3409(6) 0.5914(4) 0.0635(13) Uani 1 1 d .
H11 H 0.4370 0.3680 0.6769 0.076 Uiso 1 1 calc R
C12 C 0.2496(5) 0.5287(5) 0.5559(4) 0.0560(11) Uani 1 1 d .
H12A H 0.1926 0.5436 0.4820 0.067 Uiso 1 1 calc R
H12B H 0.3207 0.6141 0.5996 0.067 Uiso 1 1 calc R
C13 C 0.1528(4) 0.5215(4) 0.6354(3) 0.0410(9) Uani 1 1 d .
C14 C 0.1253(4) 0.6520(4) 0.7125(3) 0.0382(9) Uani 1 1 d .
H14 H 0.1699 0.7393 0.7135 0.046 Uiso 1 1 calc R
C15 C 0.0348(4) 0.6577(4) 0.7875(3) 0.0366(9) Uani 1 1 d .
C16 C -0.0303(4) 0.5279(4) 0.7866(3) 0.0477(10) Uani 1 1 d .
H16 H -0.0920 0.5293 0.8368 0.057 Uiso 1 1 calc R
C17 C -0.0039(5) 0.3964(5) 0.7111(4) 0.0597(12) Uani 1 1 d .
H17 H -0.0478 0.3090 0.7106 0.072 Uiso 1 1 calc R
C18 C 0.0880(5) 0.3934(5) 0.6356(4) 0.0542(11) Uani 1 1 d .
H18 H 0.1056 0.3041 0.5851 0.065 Uiso 1 1 calc R
C19 C 0.0145(4) 0.8025(4) 0.8725(3) 0.0456(10) Uani 1 1 d .
H19A H 0.0230 0.8772 0.8351 0.055 Uiso 1 1 calc R
H19B H -0.0817 0.7976 0.8849 0.055 Uiso 1 1 calc R
C20 C 0.2421(4) 0.9372(4) 1.0288(3) 0.0368(8) Uani 1 1 d .
H20 H 0.2694 0.9886 0.9815 0.044 Uiso 1 1 calc R
C21 C 0.1200(5) 0.7899(5) 1.0855(4) 0.0667(14) Uani 1 1 d .
H21 H 0.0498 0.7221 1.0866 0.080 Uiso 1 1 calc R
C22 C 0.2401(5) 0.8553(5) 1.1755(3) 0.0607(13) Uani 1 1 d .
H22 H 0.2670 0.8396 1.2510 0.073 Uiso 1 1 calc R
N1 N 0.4169(3) 0.2284(4) 0.3980(2) 0.0421(8) Uani 1 1 d .
N2 N 0.3257(4) 0.4017(4) 0.5184(3) 0.0479(8) Uani 1 1 d .
N3 N 0.1224(3) 0.8433(3) 0.9930(2) 0.0387(7) Uani 1 1 d .
N4 N 0.3160(3) 0.9467(3) 1.1408(2) 0.0383(7) Uani 1 1 d .
O1 O 0.6366(3) 0.0416(3) 0.3457(2) 0.0531(7) Uani 1 1 d .
O2 O 0.7567(3) -0.0272(3) 0.2020(2) 0.0588(8) Uani 1 1 d .
O3 O 0.5330(3) 0.2287(3) 0.1585(2) 0.0468(7) Uani 1 1 d .
O4 O 0.3093(3) 0.2854(3) 0.1336(2) 0.0500(7) 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'
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
O1 Zn1 O3 115.16(12) . .
O1 Zn1 N4 115.33(12) . 1_544
O3 Zn1 N4 113.51(11) . 1_544
O1 Zn1 N1 92.15(12) . .
O3 Zn1 N1 109.79(12) . .
N4 Zn1 N1 108.54(12) 1_544 .
O2 C1 O1 125.8(3) . .
O2 C1 C2 119.7(4) . .
O1 C1 C2 114.5(3) . .
C3 C2 C4 118.6(3) . .
C3 C2 C1 119.9(3) . .
C4 C2 C1 121.4(3) . .
C2 C3 C4 121.3(3) . 2_756
C2 C3 H3 119.3 . .
C4 C3 H3 119.3 2_756 .
C2 C4 C3 120.0(3) . 2_756
C2 C4 H4 120.0 . .
C3 C4 H4 120.0 2_756 .
O4 C5 O3 123.2(4) . .
O4 C5 C6 119.7(3) . .
O3 C5 C6 117.0(3) . .
C7 C6 C8 117.6(4) . .
C7 C6 C5 121.6(3) . .
C8 C6 C5 120.8(3) . .
C8 C7 C6 120.6(4) 2_665 .
C8 C7 H7 119.7 2_665 .
C6 C7 H7 119.7 . .
C7 C8 C6 121.8(4) 2_665 .
C7 C8 H8 119.1 2_665 .
C6 C8 H8 119.1 . .
N1 C9 N2 112.2(3) . .
N1 C9 H9 123.9 . .
N2 C9 H9 123.9 . .
C11 C10 N1 109.2(4) . .
C11 C10 H10 125.4 . .
N1 C10 H10 125.4 . .
C10 C11 N2 107.7(3) . .
C10 C11 H11 126.2 . .
N2 C11 H11 126.2 . .
N2 C12 C13 116.2(4) . .
N2 C12 H12A 108.2 . .
C13 C12 H12A 108.2 . .
N2 C12 H12B 108.2 . .
C13 C12 H12B 108.2 . .
H12A C12 H12B 107.4 . .
C18 C13 C14 118.3(4) . .
C18 C13 C12 123.8(4) . .
C14 C13 C12 117.8(4) . .
C15 C14 C13 122.5(4) . .
C15 C14 H14 118.7 . .
C13 C14 H14 118.7 . .
C14 C15 C16 118.6(3) . .
C14 C15 C19 119.8(4) . .
C16 C15 C19 121.5(3) . .
C17 C16 C15 119.9(4) . .
C17 C16 H16 120.1 . .
C15 C16 H16 120.1 . .
C16 C17 C18 120.4(4) . .
C16 C17 H17 119.8 . .
C18 C17 H17 119.8 . .
C13 C18 C17 120.2(4) . .
C13 C18 H18 119.9 . .
C17 C18 H18 119.9 . .
N3 C19 C15 111.2(3) . .
N3 C19 H19A 109.4 . .
C15 C19 H19A 109.4 . .
N3 C19 H19B 109.4 . .
C15 C19 H19B 109.4 . .
H19A C19 H19B 108.0 . .
N4 C20 N3 110.3(3) . .
N4 C20 H20 124.9 . .
N3 C20 H20 124.9 . .
C22 C21 N3 105.6(4) . .
C22 C21 H21 127.2 . .
N3 C21 H21 127.2 . .
C21 C22 N4 110.3(3) . .
C21 C22 H22 124.8 . .
N4 C22 H22 124.8 . .
C9 N1 C10 105.1(3) . .
C9 N1 Zn1 127.0(2) . .
C10 N1 Zn1 127.4(3) . .
C9 N2 C11 105.8(3) . .
C9 N2 C12 125.6(3) . .
C11 N2 C12 128.4(3) . .
C20 N3 C21 107.9(3) . .
C20 N3 C19 125.8(3) . .
C21 N3 C19 126.3(3) . .
C20 N4 C22 105.9(3) . .
C20 N4 Zn1 123.9(3) . 1_566
C22 N4 Zn1 128.5(2) . 1_566
C1 O1 Zn1 121.2(2) . .
C5 O3 Zn1 113.9(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.938(2) .
Zn1 O3 1.951(3) .
Zn1 N4 1.994(3) 1_544
Zn1 N1 2.057(3) .
C1 O2 1.212(4) .
C1 O1 1.281(5) .
C1 C2 1.514(5) .
C2 C3 1.370(5) .
C2 C4 1.379(5) .
C3 C4 1.381(5) 2_756
C3 H3 0.9300 .
C4 C3 1.381(5) 2_756
C4 H4 0.9300 .
C5 O4 1.231(4) .
C5 O3 1.280(4) .
C5 C6 1.493(5) .
C6 C7 1.376(5) .
C6 C8 1.377(5) .
C7 C8 1.368(5) 2_665
C7 H7 0.9300 .
C8 C7 1.368(5) 2_665
C8 H8 0.9300 .
C9 N1 1.306(5) .
C9 N2 1.334(4) .
C9 H9 0.9300 .
C10 C11 1.325(6) .
C10 N1 1.372(4) .
C10 H10 0.9300 .
C11 N2 1.362(5) .
C11 H11 0.9300 .
C12 N2 1.455(5) .
C12 C13 1.485(5) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C18 1.370(5) .
C13 C14 1.382(5) .
C14 C15 1.372(5) .
C14 H14 0.9300 .
C15 C16 1.381(5) .
C15 C19 1.497(5) .
C16 C17 1.378(5) .
C16 H16 0.9300 .
C17 C18 1.391(6) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 N3 1.474(4) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 N4 1.317(4) .
C20 N3 1.335(4) .
C20 H20 0.9300 .
C21 C22 1.343(6) .
C21 N3 1.353(5) .
C21 H21 0.9300 .
C22 N4 1.346(5) .
C22 H22 0.9300 .
N4 Zn1 1.994(3) 1_566
