#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:15:17 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180471 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/40/7214053.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_7214053
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            'C16 H18 N6 O6 Zn'
_chemical_formula_weight         455.73
_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                111.6640(10)
_cell_angle_beta                 93.5900(10)
_cell_angle_gamma                112.6310(10)
_cell_formula_units_Z            2
_cell_length_a                   9.2209(11)
_cell_length_b                   10.2628(12)
_cell_length_c                   12.7492(15)
_cell_measurement_reflns_used    3303
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.28
_cell_volume                     1005.0(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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0292
_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       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7736
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    1.267
_exptl_absorpt_correction_T_max  0.8327
_exptl_absorpt_correction_T_min  0.5994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.008
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3716
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0454
_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)+(0.0804P)²+1.8747P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1462
_refine_ls_wR_factor_ref         0.1526
_reflns_number_gt                3245
_reflns_number_total             3716
_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               7214053
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 1.11708(6) 1.08951(5) 0.18014(4) 0.02993(19) Uani 1 1 d .
O1 O 1.1232(4) 0.8611(4) 0.2464(3) 0.0427(8) Uani 1 1 d .
O2 O 1.1804(4) 0.9218(3) 0.0996(3) 0.0372(7) Uani 1 1 d .
O3 O 1.0825(5) 0.3594(4) 0.2318(3) 0.0475(8) Uani 1 1 d .
O4 O 1.1557(4) 0.2126(3) 0.0904(3) 0.0376(7) Uani 1 1 d .
O5 O 1.3713(5) 0.5177(4) -0.1340(3) 0.0520(9) Uani 1 1 d .
O6 O -0.0154(10) 0.5473(10) 0.4122(6) 0.057(2) Uani 0.50 1 d P
H1W H 0.0539 0.6314 0.4495 0.086 Uiso 0.50 1 d PR
H2W H 0.0126 0.4896 0.3588 0.086 Uiso 0.50 1 d PR
O7 O 0.0804(9) 0.8832(11) 0.4623(5) 0.066(2) Uani 0.50 1 d P
H4W H 0.0827 0.8493 0.3930 0.098 Uiso 0.50 1 d PR
H3W H 0.1229 0.9788 0.4929 0.098 Uiso 0.50 1 d PR
N1 N 0.8929(4) 1.0153(4) 0.2095(3) 0.0370(8) Uani 1 1 d U
N2 N 0.6776(4) 0.8840(4) 0.2537(3) 0.0357(8) Uani 1 1 d U
N3 N 0.6410(6) 0.9861(6) 0.2265(5) 0.0671(13) Uani 1 1 d U
N4 N 0.5365(4) 0.7241(4) 0.5145(3) 0.0349(8) Uani 1 1 d .
N5 N 0.6192(5) 0.6404(5) 0.4698(3) 0.0441(10) Uani 1 1 d .
N6 N 0.7163(4) 0.7797(4) 0.6624(3) 0.0340(8) Uani 1 1 d .
C1 C 1.1927(5) 0.6931(4) 0.0967(3) 0.0265(8) Uani 1 1 d .
C2 C 1.1461(5) 0.5807(4) 0.1400(3) 0.0270(8) Uani 1 1 d .
H2 H 1.0942 0.5920 0.2007 0.032 Uiso 1 1 calc R
C3 C 1.1773(5) 0.4514(4) 0.0921(3) 0.0277(8) Uani 1 1 d .
C4 C 1.2537(5) 0.4350(5) 0.0012(4) 0.0317(9) Uani 1 1 d .
H4 H 1.2755 0.3490 -0.0304 0.038 Uiso 1 1 calc R
C5 C 1.2983(5) 0.5462(5) -0.0433(4) 0.0328(9) Uani 1 1 d .
C6 C 1.2672(5) 0.6758(5) 0.0047(4) 0.0305(9) Uani 1 1 d .
H6 H 1.2963 0.7503 -0.0248 0.037 Uiso 1 1 calc R
C7 C 1.1620(5) 0.8341(5) 0.1522(4) 0.0299(9) Uani 1 1 d .
C8 C 1.1336(5) 0.3340(5) 0.1422(4) 0.0310(9) Uani 1 1 d .
C9 C 1.4246(8) 0.6298(7) -0.1805(5) 0.0592(15) Uani 1 1 d .
H9A H 1.3340 0.6425 -0.2084 0.089 Uiso 1 1 calc R
H9B H 1.4723 0.5946 -0.2436 0.089 Uiso 1 1 calc R
H9C H 1.5035 0.7279 -0.1210 0.089 Uiso 1 1 calc R
C10 C 0.8253(5) 0.9042(5) 0.2443(4) 0.0323(9) Uani 1 1 d U
H10 H 0.8753 0.8479 0.2600 0.039 Uiso 1 1 calc R
C11 C 0.7763(7) 1.0626(7) 0.1999(6) 0.0638(14) Uani 1 1 d U
H11 H 0.7893 1.1417 0.1767 0.077 Uiso 1 1 calc R
C12 C 0.5630(5) 0.7683(5) 0.2860(4) 0.0362(10) Uani 1 1 d .
H12A H 0.6171 0.7155 0.3094 0.043 Uiso 1 1 calc R
H12B H 0.4748 0.6907 0.2187 0.043 Uiso 1 1 calc R
C13 C 0.4950(5) 0.8410(5) 0.3836(4) 0.0353(9) Uani 1 1 d .
H13A H 0.4160 0.8674 0.3538 0.042 Uiso 1 1 calc R
H13B H 0.5815 0.9368 0.4422 0.042 Uiso 1 1 calc R
C14 C 0.4145(5) 0.7310(5) 0.4396(4) 0.0382(10) Uani 1 1 d .
H14A H 0.3464 0.7674 0.4854 0.046 Uiso 1 1 calc R
H14B H 0.3464 0.6271 0.3793 0.046 Uiso 1 1 calc R
C15 C 0.5964(5) 0.8062(5) 0.6290(4) 0.0342(9) Uani 1 1 d .
H15 H 0.5590 0.8724 0.6780 0.041 Uiso 1 1 calc R
C16 C 0.7260(6) 0.6774(5) 0.5626(4) 0.0396(10) Uani 1 1 d .
H16 H 0.8010 0.6368 0.5595 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
O4 Zn1 O2 105.38(12) 1_565 .
O4 Zn1 N1 115.04(14) 1_565 .
O2 Zn1 N1 114.82(14) . .
O4 Zn1 N6 108.74(14) 1_565 2_776
O2 Zn1 N6 103.50(14) . 2_776
N1 Zn1 N6 108.62(15) . 2_776
C7 O2 Zn1 110.9(3) . .
C8 O4 Zn1 110.2(3) . 1_545
C5 O5 C9 118.3(4) . .
H1W O6 H2W 113.9 . .
H4W O7 H3W 111.0 . .
C10 N1 C11 102.9(4) . .
C10 N1 Zn1 126.4(3) . .
C11 N1 Zn1 130.7(3) . .
C10 N2 N3 110.3(4) . .
C10 N2 C12 126.8(4) . .
N3 N2 C12 122.9(4) . .
C11 N3 N2 101.8(4) . .
C15 N4 N5 109.6(4) . .
C15 N4 C14 128.2(4) . .
N5 N4 C14 121.7(4) . .
C16 N5 N4 102.8(4) . .
C15 N6 C16 103.7(4) . .
C15 N6 Zn1 126.0(3) . 2_776
C16 N6 Zn1 128.5(3) . 2_776
C6 C1 C2 120.6(4) . .
C6 C1 C7 120.6(3) . .
C2 C1 C7 118.8(4) . .
C3 C2 C1 119.8(4) . .
C3 C2 H2 120.1 . .
C1 C2 H2 120.1 . .
C4 C3 C2 119.7(4) . .
C4 C3 C8 120.5(3) . .
C2 C3 C8 119.7(4) . .
C3 C4 C5 120.5(4) . .
C3 C4 H4 119.8 . .
C5 C4 H4 119.8 . .
O5 C5 C6 124.5(4) . .
O5 C5 C4 115.7(4) . .
C6 C5 C4 119.8(4) . .
C1 C6 C5 119.6(4) . .
C1 C6 H6 120.2 . .
C5 C6 H6 120.2 . .
O1 C7 O2 123.4(4) . .
O1 C7 C1 119.1(4) . .
O2 C7 C1 117.6(4) . .
O3 C8 O4 123.2(4) . .
O3 C8 C3 119.7(4) . .
O4 C8 C3 117.1(4) . .
O5 C9 H9A 109.5 . .
O5 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
O5 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N2 C10 N1 110.8(4) . .
N2 C10 H10 124.6 . .
N1 C10 H10 124.6 . .
N3 C11 N1 114.3(5) . .
N3 C11 H11 122.9 . .
N1 C11 H11 122.9 . .
N2 C12 C13 112.3(4) . .
N2 C12 H12A 109.1 . .
C13 C12 H12A 109.1 . .
N2 C12 H12B 109.1 . .
C13 C12 H12B 109.1 . .
H12A C12 H12B 107.9 . .
C12 C13 C14 111.9(4) . .
C12 C13 H13A 109.2 . .
C14 C13 H13A 109.2 . .
C12 C13 H13B 109.2 . .
C14 C13 H13B 109.2 . .
H13A C13 H13B 107.9 . .
N4 C14 C13 110.9(4) . .
N4 C14 H14A 109.4 . .
C13 C14 H14A 109.4 . .
N4 C14 H14B 109.4 . .
C13 C14 H14B 109.4 . .
H14A C14 H14B 108.0 . .
N6 C15 N4 110.0(4) . .
N6 C15 H15 125.0 . .
N4 C15 H15 125.0 . .
N5 C16 N6 113.8(4) . .
N5 C16 H16 123.1 . .
N6 C16 H16 123.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O4 1.950(3) 1_565
Zn1 O2 1.975(3) .
Zn1 N1 2.022(4) .
Zn1 N6 2.056(4) 2_776
O1 C7 1.238(5) .
O2 C7 1.277(5) .
O3 C8 1.239(5) .
O4 C8 1.278(5) .
O4 Zn1 1.950(3) 1_545
O5 C5 1.369(5) .
O5 C9 1.422(6) .
O6 H1W 0.7839 .
O6 H2W 0.8499 .
O7 H4W 0.8271 .
O7 H3W 0.8186 .
N1 C10 1.322(5) .
N1 C11 1.355(6) .
N2 C10 1.317(6) .
N2 N3 1.363(6) .
N2 C12 1.464(5) .
N3 C11 1.336(7) .
N4 C15 1.333(6) .
N4 N5 1.358(5) .
N4 C14 1.469(6) .
N5 C16 1.322(6) .
N6 C15 1.317(6) .
N6 C16 1.353(6) .
N6 Zn1 2.056(4) 2_776
C1 C6 1.386(6) .
C1 C2 1.392(5) .
C1 C7 1.503(5) .
C2 C3 1.391(5) .
C2 H2 0.9300 .
C3 C4 1.385(6) .
C3 C8 1.500(5) .
C4 C5 1.393(6) .
C4 H4 0.9300 .
C5 C6 1.393(6) .
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 1.507(6) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.534(6) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 H15 0.9300 .
C16 H16 0.9300 .
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
O6 H1W O7 0.78 2.44 3.006(13) 129.9 .
O6 H2W O3 0.85 2.01 2.855(7) 178.1 1_455
O7 H4W O1 0.83 1.97 2.743(7) 156.3 1_455
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
O4 Zn1 O2 C7 179.1(3) 1_565
N1 Zn1 O2 C7 -53.2(3) .
N6 Zn1 O2 C7 65.0(3) 2_776
O4 Zn1 N1 C10 164.0(3) 1_565
O2 Zn1 N1 C10 41.4(4) .
N6 Zn1 N1 C10 -73.9(4) 2_776
O4 Zn1 N1 C11 -16.2(6) 1_565
O2 Zn1 N1 C11 -138.7(5) .
N6 Zn1 N1 C11 106.0(5) 2_776
C10 N2 N3 C11 0.8(6) .
C12 N2 N3 C11 -178.0(5) .
C15 N4 N5 C16 0.4(5) .
C14 N4 N5 C16 173.7(4) .
C6 C1 C2 C3 1.3(6) .
C7 C1 C2 C3 -178.2(3) .
C1 C2 C3 C4 -0.4(6) .
C1 C2 C3 C8 177.3(4) .
C2 C3 C4 C5 -0.6(6) .
C8 C3 C4 C5 -178.3(4) .
C9 O5 C5 C6 2.2(7) .
C9 O5 C5 C4 -177.9(5) .
C3 C4 C5 O5 -179.2(4) .
C3 C4 C5 C6 0.7(7) .
C2 C1 C6 C5 -1.2(6) .
C7 C1 C6 C5 178.3(4) .
O5 C5 C6 C1 -179.9(4) .
C4 C5 C6 C1 0.2(6) .
Zn1 O2 C7 O1 -5.8(5) .
Zn1 O2 C7 C1 175.4(3) .
C6 C1 C7 O1 -166.8(4) .
C2 C1 C7 O1 12.7(6) .
C6 C1 C7 O2 12.0(6) .
C2 C1 C7 O2 -168.5(4) .
Zn1 O4 C8 O3 -5.2(5) 1_545
Zn1 O4 C8 C3 173.0(3) 1_545
C4 C3 C8 O3 171.7(4) .
C2 C3 C8 O3 -6.0(6) .
C4 C3 C8 O4 -6.5(6) .
C2 C3 C8 O4 175.8(4) .
N3 N2 C10 N1 -1.0(6) .
C12 N2 C10 N1 177.7(4) .
C11 N1 C10 N2 0.8(6) .
Zn1 N1 C10 N2 -179.3(3) .
N2 N3 C11 N1 -0.3(8) .
C10 N1 C11 N3 -0.2(7) .
Zn1 N1 C11 N3 179.9(4) .
C10 N2 C12 C13 128.3(5) .
N3 N2 C12 C13 -53.0(6) .
N2 C12 C13 C14 -164.0(4) .
C15 N4 C14 C13 95.3(5) .
N5 N4 C14 C13 -76.7(5) .
C12 C13 C14 N4 75.4(5) .
C16 N6 C15 N4 -0.1(5) .
Zn1 N6 C15 N4 165.2(3) 2_776
N5 N4 C15 N6 -0.2(5) .
C14 N4 C15 N6 -173.0(4) .
N4 N5 C16 N6 -0.4(5) .
C15 N6 C16 N5 0.3(5) .
Zn1 N6 C16 N5 -164.5(3) 2_776
