#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:15:17 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180471 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/40/7214051.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_7214051
loop_
_publ_author_name
'Han, Min-Le'
'Chang, Xin-Hong'
'Feng, Xun'
'Ma, Lu-Fang'
'Wang, Li-Ya'
_publ_section_title
;
 Temperature and pH driven self-assembly of Zn(ii) coordination polymers:
 crystal structures, supramolecular isomerism, and photoluminescence
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1687
_journal_paper_doi               10.1039/c3ce41968a
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C17 H22 N6 O6 Zn'
_chemical_formula_weight         471.78
_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                105.6250(10)
_cell_angle_beta                 91.6650(10)
_cell_angle_gamma                106.8790(10)
_cell_formula_units_Z            2
_cell_length_a                   9.5231(10)
_cell_length_b                   10.2095(11)
_cell_length_c                   11.7475(13)
_cell_measurement_reflns_used    3415
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.40
_cell_volume                     1045.4(2)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0170
_diffrn_reflns_av_sigmaI/netI    0.0263
_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            7851
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    1.221
_exptl_absorpt_correction_T_max  0.8012
_exptl_absorpt_correction_T_min  0.7500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3863
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0356P)²+0.3975P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0770
_reflns_number_gt                3350
_reflns_number_total             3863
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41968a.txt
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7214051
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
_atom_site_disorder_assembly
_atom_site_disorder_group
O6 O 0.9538(13) 0.3454(9) 0.4055(10) 0.136(5) Uani 0.504(12) 1 d P A 1
H4W H 0.8634 0.3229 0.3789 0.204 Uiso 0.504(12) 1 d PR A 1
H3W H 1.0056 0.3148 0.3532 0.204 Uiso 0.504(12) 1 d PR A 1
O6' O 1.1067(16) 0.4033(11) 0.4657(6) 0.148(5) Uani 0.496(12) 1 d P A 2
H5W H 1.1507 0.4319 0.4108 0.221 Uiso 0.496(12) 1 d PR A 2
H6W H 1.0143 0.3681 0.4438 0.221 Uiso 0.496(12) 1 d PR A 2
Zn1 Zn 0.15459(3) 0.66234(3) 0.19090(2) 0.03450(10) Uani 1 1 d . . .
O1 O 0.1958(2) 0.49084(16) 0.08988(14) 0.0437(4) Uani 1 1 d . . .
O2 O 0.1373(3) 0.4112(2) 0.24325(17) 0.0673(6) Uani 1 1 d . . .
O3 O 0.1226(2) -0.07896(17) 0.23767(15) 0.0460(4) Uani 1 1 d . . .
O4 O 0.18818(19) -0.21571(15) 0.08201(14) 0.0399(4) Uani 1 1 d . . .
O5 O 0.0314(3) 0.0919(3) 0.4318(2) 0.0916(8) Uani 1 1 d . . .
H1W H 0.0265 0.1736 0.4312 0.137 Uiso 1 1 d R . .
H2W H 0.0480 0.0455 0.3646 0.137 Uiso 1 1 d R . .
N1 N 0.2927(2) 0.7465(2) 0.34379(17) 0.0377(5) Uani 1 1 d . . .
N2 N 0.4577(2) 0.7737(2) 0.48679(18) 0.0420(5) Uani 1 1 d . . .
N3 N 0.3817(3) 0.8657(3) 0.5332(2) 0.0606(7) Uani 1 1 d . . .
N4 N -0.0600(2) 0.6004(2) 0.21775(17) 0.0370(4) Uani 1 1 d . . .
N5 N -0.2859(2) 0.4647(2) 0.19838(17) 0.0391(5) Uani 1 1 d . . .
N6 N -0.2817(3) 0.5905(2) 0.2792(2) 0.0517(6) Uani 1 1 d . . .
C1 C 0.1908(2) 0.2519(2) 0.07622(19) 0.0292(5) Uani 1 1 d . . .
C2 C 0.1603(2) 0.1421(2) 0.12872(19) 0.0293(5) Uani 1 1 d . . .
H2 H 0.1221 0.1543 0.2014 0.035 Uiso 1 1 calc R . .
C3 C 0.1861(2) 0.0143(2) 0.07424(19) 0.0301(5) Uani 1 1 d . . .
C4 C 0.2419(3) -0.0023(2) -0.0347(2) 0.0417(6) Uani 1 1 d U . .
H4 H 0.2592 -0.0880 -0.0720 0.050 Uiso 1 1 calc R . .
C5 C 0.2726(3) 0.1058(3) -0.0893(2) 0.0479(6) Uani 1 1 d U . .
C6 C 0.2461(3) 0.2328(2) -0.0326(2) 0.0383(5) Uani 1 1 d U . .
H6 H 0.2657 0.3062 -0.0682 0.046 Uiso 1 1 calc R . .
C7 C 0.1717(3) 0.3926(2) 0.1417(2) 0.0359(5) Uani 1 1 d . . .
C8 C 0.1623(3) -0.1000(2) 0.1360(2) 0.0331(5) Uani 1 1 d . . .
C9 C 0.3366(5) 0.0870(4) -0.2073(3) 0.0918(13) Uani 1 1 d U . .
H9A H 0.4404 0.1000 -0.1939 0.138 Uiso 1 1 calc R . .
H9B H 0.3224 0.1565 -0.2437 0.138 Uiso 1 1 calc R . .
H9C H 0.2877 -0.0075 -0.2589 0.138 Uiso 1 1 calc R . .
C10 C 0.4041(3) 0.7054(3) 0.3754(2) 0.0417(6) Uani 1 1 d . . .
H10 H 0.4394 0.6375 0.3255 0.050 Uiso 1 1 calc R . .
C11 C 0.2850(3) 0.8456(3) 0.4439(2) 0.0514(7) Uani 1 1 d . . .
H11 H 0.2166 0.8955 0.4489 0.062 Uiso 1 1 calc R . .
C12 C 0.5768(3) 0.7578(3) 0.5586(2) 0.0497(7) Uani 1 1 d . . .
H12A H 0.6380 0.8518 0.6063 0.060 Uiso 1 1 calc R . .
H12B H 0.6382 0.7149 0.5060 0.060 Uiso 1 1 calc R . .
C13 C 0.5192(3) 0.6660(3) 0.6404(2) 0.0468(6) Uani 1 1 d . . .
H13A H 0.4435 0.5795 0.5946 0.056 Uiso 1 1 calc R . .
H13B H 0.5994 0.6379 0.6687 0.056 Uiso 1 1 calc R . .
C14 C -0.1440(3) 0.6670(3) 0.2871(2) 0.0481(6) Uani 1 1 d . . .
H14 H -0.1065 0.7603 0.3367 0.058 Uiso 1 1 calc R . .
C15 C -0.1545(3) 0.4733(2) 0.1634(2) 0.0385(5) Uani 1 1 d . . .
H15 H -0.1315 0.4005 0.1082 0.046 Uiso 1 1 calc R . .
C16 C -0.4205(3) 0.3427(3) 0.1616(2) 0.0498(6) Uani 1 1 d . . .
H16A H -0.4101 0.2782 0.0872 0.060 Uiso 1 1 calc R . .
H16B H -0.5028 0.3764 0.1474 0.060 Uiso 1 1 calc R . .
C17 C -0.4551(3) 0.2612(3) 0.2528(2) 0.0482(6) Uani 1 1 d . . .
H17A H -0.3651 0.2473 0.2806 0.058 Uiso 1 1 calc R . .
H17B H -0.5247 0.1674 0.2143 0.058 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
H4W O6 H3W 112.9 . .
H4W O6 H6W 160.2 . .
H3W O6 H6W 86.5 . .
H5W O6' H6W 109.9 . .
O1 Zn1 O4 100.17(6) . 1_565
O1 Zn1 N1 110.51(7) . .
O4 Zn1 N1 114.13(7) 1_565 .
O1 Zn1 N4 106.90(7) . .
O4 Zn1 N4 111.23(7) 1_565 .
N1 Zn1 N4 112.94(8) . .
C7 O1 Zn1 110.62(14) . .
C8 O4 Zn1 106.94(14) . 1_545
H1W O5 H2W 111.6 . .
C10 N1 C11 102.6(2) . .
C10 N1 Zn1 127.95(16) . .
C11 N1 Zn1 129.02(17) . .
C10 N2 N3 109.4(2) . .
C10 N2 C12 128.9(2) . .
N3 N2 C12 121.7(2) . .
C11 N3 N2 103.0(2) . .
C15 N4 C14 102.9(2) . .
C15 N4 Zn1 124.16(16) . .
C14 N4 Zn1 132.93(17) . .
C15 N5 N6 109.9(2) . .
C15 N5 C16 127.9(2) . .
N6 N5 C16 122.3(2) . .
C14 N6 N5 102.2(2) . .
C6 C1 C2 119.44(19) . .
C6 C1 C7 121.11(19) . .
C2 C1 C7 119.35(19) . .
C1 C2 C3 120.8(2) . .
C1 C2 H2 119.6 . .
C3 C2 H2 119.6 . .
C2 C3 C4 118.77(19) . .
C2 C3 C8 120.20(19) . .
C4 C3 C8 120.93(19) . .
C5 C4 C3 121.5(2) . .
C5 C4 H4 119.3 . .
C3 C4 H4 119.3 . .
C4 C5 C6 118.5(2) . .
C4 C5 C9 120.8(2) . .
C6 C5 C9 120.7(2) . .
C1 C6 C5 121.0(2) . .
C1 C6 H6 119.5 . .
C5 C6 H6 119.5 . .
O2 C7 O1 122.1(2) . .
O2 C7 C1 119.6(2) . .
O1 C7 C1 118.25(19) . .
O3 C8 O4 122.2(2) . .
O3 C8 C3 120.04(19) . .
O4 C8 C3 117.69(19) . .
C5 C9 H9A 109.5 . .
C5 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C5 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N2 C10 N1 110.7(2) . .
N2 C10 H10 124.7 . .
N1 C10 H10 124.7 . .
N3 C11 N1 114.3(2) . .
N3 C11 H11 122.8 . .
N1 C11 H11 122.8 . .
N2 C12 C13 112.6(2) . .
N2 C12 H12A 109.1 . .
C13 C12 H12A 109.1 . .
N2 C12 H12B 109.1 . .
C13 C12 H12B 109.1 . .
H12A C12 H12B 107.8 . .
C17 C13 C12 114.4(2) 2_566 .
C17 C13 H13A 108.6 2_566 .
C12 C13 H13A 108.6 . .
C17 C13 H13B 108.6 2_566 .
C12 C13 H13B 108.6 . .
H13A C13 H13B 107.6 . .
N6 C14 N4 114.8(2) . .
N6 C14 H14 122.6 . .
N4 C14 H14 122.6 . .
N5 C15 N4 110.2(2) . .
N5 C15 H15 124.9 . .
N4 C15 H15 124.9 . .
N5 C16 C17 113.1(2) . .
N5 C16 H16A 109.0 . .
C17 C16 H16A 109.0 . .
N5 C16 H16B 109.0 . .
C17 C16 H16B 109.0 . .
H16A C16 H16B 107.8 . .
C16 C17 C13 114.3(2) . 2_566
C16 C17 H17A 108.7 . .
C13 C17 H17A 108.7 2_566 .
C16 C17 H17B 108.7 . .
C13 C17 H17B 108.7 2_566 .
H17A C17 H17B 107.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O6 H4W 0.8500 .
O6 H3W 0.8500 .
O6 H6W 0.6625 .
O6' H5W 0.8500 .
O6' H6W 0.8501 .
Zn1 O1 1.9838(15) .
Zn1 O4 1.9848(15) 1_565
Zn1 N1 2.017(2) .
Zn1 N4 2.018(2) .
O1 C7 1.277(3) .
O2 C7 1.227(3) .
O3 C8 1.245(3) .
O4 C8 1.277(3) .
O4 Zn1 1.9848(15) 1_545
O5 H1W 0.8500 .
O5 H2W 0.8500 .
N1 C10 1.326(3) .
N1 C11 1.349(3) .
N2 C10 1.312(3) .
N2 N3 1.359(3) .
N2 C12 1.465(3) .
N3 C11 1.307(3) .
N4 C15 1.320(3) .
N4 C14 1.350(3) .
N5 C15 1.314(3) .
N5 N6 1.365(3) .
N5 C16 1.460(3) .
N6 C14 1.303(3) .
C1 C6 1.383(3) .
C1 C2 1.384(3) .
C1 C7 1.501(3) .
C2 C3 1.385(3) .
C2 H2 0.9300 .
C3 C4 1.387(3) .
C3 C8 1.501(3) .
C4 C5 1.385(3) .
C4 H4 0.9300 .
C5 C6 1.387(3) .
C5 C9 1.518(4) .
C6 H6 0.9300 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 C13 1.524(4) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C17 1.518(4) 2_566
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C17 1.513(4) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C13 1.518(4) 2_566
C17 H17A 0.9700 .
C17 H17B 0.9700 .
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
O5 H2W O3 0.85 1.98 2.802(3) 163.4 .
O5 H1W O6 0.85 2.15 2.977(8) 164.1 1_455
O5 H1W O6' 0.85 2.16 2.959(9) 155.9 1_455
O6' H5W O2 0.85 1.92 2.657(6) 144.7 1_655
O6 H3W O2 0.85 2.07 2.709(6) 131.9 1_655
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
O4 Zn1 O1 C7 -176.15(16) 1_565 .
N1 Zn1 O1 C7 63.15(18) . .
N4 Zn1 O1 C7 -60.11(18) . .
O1 Zn1 N1 C10 4.3(2) . .
O4 Zn1 N1 C10 -107.7(2) 1_565 .
N4 Zn1 N1 C10 124.0(2) . .
O1 Zn1 N1 C11 -167.0(2) . .
O4 Zn1 N1 C11 81.0(2) 1_565 .
N4 Zn1 N1 C11 -47.3(2) . .
C10 N2 N3 C11 0.0(3) . .
C12 N2 N3 C11 -178.4(2) . .
O1 Zn1 N4 C15 -8.0(2) . .
O4 Zn1 N4 C15 100.47(19) 1_565 .
N1 Zn1 N4 C15 -129.70(18) . .
O1 Zn1 N4 C14 172.9(2) . .
O4 Zn1 N4 C14 -78.6(2) 1_565 .
N1 Zn1 N4 C14 51.2(2) . .
C15 N5 N6 C14 -0.3(3) . .
C16 N5 N6 C14 179.2(2) . .
C6 C1 C2 C3 0.7(3) . .
C7 C1 C2 C3 -175.7(2) . .
C1 C2 C3 C4 -0.6(3) . .
C1 C2 C3 C8 175.8(2) . .
C2 C3 C4 C5 0.2(4) . .
C8 C3 C4 C5 -176.1(2) . .
C3 C4 C5 C6 -0.1(4) . .
C3 C4 C5 C9 178.7(3) . .
C2 C1 C6 C5 -0.6(4) . .
C7 C1 C6 C5 175.8(2) . .
C4 C5 C6 C1 0.3(4) . .
C9 C5 C6 C1 -178.6(3) . .
Zn1 O1 C7 O2 -4.4(3) . .
Zn1 O1 C7 C1 177.45(16) . .
C6 C1 C7 O2 -172.4(2) . .
C2 C1 C7 O2 4.0(4) . .
C6 C1 C7 O1 5.8(3) . .
C2 C1 C7 O1 -177.8(2) . .
Zn1 O4 C8 O3 -0.6(3) 1_545 .
Zn1 O4 C8 C3 177.48(15) 1_545 .
C2 C3 C8 O3 -1.7(3) . .
C4 C3 C8 O3 174.6(2) . .
C2 C3 C8 O4 -179.8(2) . .
C4 C3 C8 O4 -3.5(3) . .
N3 N2 C10 N1 -0.5(3) . .
C12 N2 C10 N1 177.7(2) . .
C11 N1 C10 N2 0.8(3) . .
Zn1 N1 C10 N2 -172.30(16) . .
N2 N3 C11 N1 0.5(3) . .
C10 N1 C11 N3 -0.8(3) . .
Zn1 N1 C11 N3 172.2(2) . .
C10 N2 C12 C13 -99.9(3) . .
N3 N2 C12 C13 78.1(3) . .
N2 C12 C13 C17 -73.8(3) . 2_566
N5 N6 C14 N4 0.1(3) . .
C15 N4 C14 N6 0.1(3) . .
Zn1 N4 C14 N6 179.33(18) . .
N6 N5 C15 N4 0.3(3) . .
C16 N5 C15 N4 -179.1(2) . .
C14 N4 C15 N5 -0.3(3) . .
Zn1 N4 C15 N5 -179.59(15) . .
C15 N5 C16 C17 101.9(3) . .
N6 N5 C16 C17 -77.4(3) . .
N5 C16 C17 C13 76.2(3) . 2_566
