#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:36:15 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180046 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/40/7034003.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_7034003
loop_
_publ_author_name
'Han, Lu-Lu'
'Hu, Tuo-Ping'
'Mei, Kai'
'Guo, Zhi-Min'
'Yin, Chen'
'Wang, Ya-Xin'
'Zheng, Jun'
'Wang, Xing-Po'
'Sun, Di'
_publ_section_title
;
 Solvent-controlled three families of Zn(ii) coordination compounds:
 synthesis, crystal structure, solvent-induced structural transformation,
 supramolecular isomerism and photoluminescence.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6052
_journal_page_last               6061
_journal_paper_doi               10.1039/c4dt03868a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C18 H18 N4 O4 Zn'
_chemical_formula_weight         419.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           153
_symmetry_space_group_name_Hall  'P 32 2 (0 0 2)'
_symmetry_space_group_name_H-M   'P 32 1 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-12-16 deposited with the CCDC.
2015-02-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   14.933(8)
_cell_length_b                   14.933
_cell_length_c                   10.539(6)
_cell_measurement_temperature    293(2)
_cell_volume                     2035.3(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0973
_diffrn_reflns_av_sigmaI/netI    0.0967
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10229
_diffrn_reflns_theta_full        24.96
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    0.927
_exptl_absorpt_correction_T_max  0.9296
_exptl_absorpt_correction_T_min  0.8969
_exptl_crystal_density_diffrn    1.027
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.158
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -10(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.863
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         2398
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.863
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0338P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0912
_reflns_number_gt                1399
_reflns_number_total             2398
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03868a2.cif
_cod_data_source_block           p4
_cod_depositor_comments
'Adding full bibliography for 7034000--7034005.cif.'
_cod_original_sg_symbol_H-M      P3212
_cod_database_code               7034003
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-y, -x, -z+1/3'
'-x+y, -x, z+1/3'
'-x+y, y, -z+2/3'
'x, 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 0.81564(3) 0.63128(5) 0.3333 0.0577(2) Uani 1 2 d S
O1 O 1.0024(3) 0.6306(4) 0.4695(4) 0.1075(14) Uani 1 1 d .
O2 O 0.9284(3) 0.7246(3) 0.4414(3) 0.0970(13) Uani 1 1 d .
N1 N 0.6026(3) 0.5323(3) 0.4157(4) 0.0717(12) Uani 1 1 d .
H1 H 0.5895 0.5520 0.3449 0.086 Uiso 1 1 calc R
N2 N 0.6950(3) 0.5439(3) 0.4459(3) 0.0608(12) Uani 1 1 d .
C1 C 0.4239(5) 0.4679(7) 0.4964(6) 0.141(3) Uani 1 1 d .
H1A H 0.4210 0.5078 0.4267 0.211 Uiso 1 1 calc R
H1B H 0.4048 0.4886 0.5733 0.211 Uiso 1 1 calc R
H1C H 0.3769 0.3958 0.4812 0.211 Uiso 1 1 calc R
C2 C 0.5327(4) 0.4861(4) 0.5090(5) 0.0746(16) Uani 1 1 d .
C3 C 0.5820(4) 0.4649(4) 0.6046(4) 0.0568(12) Uani 1 1 d .
C4 C 0.6810(4) 0.5008(4) 0.5626(4) 0.0635(12) Uani 1 1 d .
C5 C 0.7688(4) 0.4988(6) 0.6292(5) 0.121(2) Uani 1 1 d .
H5A H 0.8230 0.5134 0.5694 0.181 Uiso 1 1 calc R
H5B H 0.7448 0.4317 0.6657 0.181 Uiso 1 1 calc R
H5C H 0.7949 0.5501 0.6951 0.181 Uiso 1 1 calc R
C6 C 0.9971(6) 0.7081(6) 0.4873(5) 0.0851(18) Uani 1 1 d .
C7 C 1.1535(4) 0.7779(4) 0.6236(5) 0.0891(18) Uani 1 1 d .
H7 H 1.1619 0.7240 0.5939 0.107 Uiso 1 1 calc R
C8 C 1.0737(5) 0.7882(5) 0.5816(5) 0.0755(16) Uani 1 1 d .
C9 C 1.0610(5) 0.8682(6) 0.6215(6) 0.127(2) Uani 1 1 d .
H9 H 1.0071 0.8761 0.5903 0.153 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 O2 102.6(3) 5_655 .
O2 Zn1 N2 107.28(15) 5_655 5_655
O2 Zn1 N2 114.14(17) . 5_655
O2 Zn1 N2 114.14(17) 5_655 .
O2 Zn1 N2 107.28(15) . .
N2 Zn1 N2 111.2(2) 5_655 .
C6 O2 Zn1 125.8(4) . .
N2 N1 C2 112.2(4) . .
N2 N1 H1 123.9 . .
C2 N1 H1 123.9 . .
N1 N2 C4 104.5(4) . .
N1 N2 Zn1 118.5(3) . .
C4 N2 Zn1 136.2(4) . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N1 C2 C3 106.6(5) . .
N1 C2 C1 121.0(5) . .
C3 C2 C1 132.4(5) . .
C4 C3 C2 105.7(4) . .
C4 C3 C3 129.2(4) . 3_666
C2 C3 C3 125.0(4) . 3_666
N2 C4 C3 111.0(5) . .
N2 C4 C5 120.4(5) . .
C3 C4 C5 128.6(4) . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
O1 C6 O2 125.0(6) . .
O1 C6 C8 117.7(7) . .
O2 C6 C8 117.1(7) . .
C8 C7 C7 120.4(4) . 3_776
C8 C7 H7 119.8 . .
C7 C7 H7 119.8 3_776 .
C7 C8 C9 121.0(6) . .
C7 C8 C6 118.7(6) . .
C9 C8 C6 120.4(7) . .
C8 C9 C9 118.6(4) . 3_776
C8 C9 H9 120.7 . .
C9 C9 H9 120.7 3_776 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 1.931(3) 5_655
Zn1 O2 1.931(4) .
Zn1 N2 2.001(4) 5_655
Zn1 N2 2.001(4) .
O1 C6 1.213(7) .
O2 C6 1.264(8) .
N1 N2 1.340(5) .
N1 C2 1.346(6) .
N1 H1 0.8600 .
N2 C4 1.355(5) .
C1 C2 1.514(8) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 C3 1.374(6) .
C3 C4 1.370(6) .
C3 C3 1.485(9) 3_666
C4 C5 1.501(7) .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 C8 1.536(8) .
C7 C8 1.350(7) .
C7 C7 1.369(10) 3_776
C7 H7 0.9300 .
C8 C9 1.366(8) .
C9 C9 1.424(11) 3_776
C9 H9 0.9300 .
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
O2 Zn1 O2 C6 -147.5(5) 5_655 .
N2 Zn1 O2 C6 -31.8(5) 5_655 .
N2 Zn1 O2 C6 91.9(5) . .
C2 N1 N2 C4 1.3(6) . .
C2 N1 N2 Zn1 -170.0(3) . .
O2 Zn1 N2 N1 19.0(4) 5_655 .
O2 Zn1 N2 N1 132.0(3) . .
N2 Zn1 N2 N1 -102.5(3) 5_655 .
O2 Zn1 N2 C4 -148.8(5) 5_655 .
O2 Zn1 N2 C4 -35.8(5) . .
N2 Zn1 N2 C4 89.7(5) 5_655 .
N2 N1 C2 C3 -1.0(6) . .
N2 N1 C2 C1 178.3(5) . .
N1 C2 C3 C4 0.3(6) . .
C1 C2 C3 C4 -179.0(6) . .
N1 C2 C3 C3 177.2(5) . 3_666
C1 C2 C3 C3 -2.0(10) . 3_666
N1 N2 C4 C3 -1.1(5) . .
Zn1 N2 C4 C3 167.8(3) . .
N1 N2 C4 C5 179.9(5) . .
Zn1 N2 C4 C5 -11.1(8) . .
C2 C3 C4 N2 0.5(6) . .
C3 C3 C4 N2 -176.3(5) 3_666 .
C2 C3 C4 C5 179.4(6) . .
C3 C3 C4 C5 2.6(10) 3_666 .
Zn1 O2 C6 O1 0.3(10) . .
Zn1 O2 C6 C8 -174.2(3) . .
C7 C7 C8 C9 1.5(11) 3_776 .
C7 C7 C8 C6 -178.6(6) 3_776 .
O1 C6 C8 C7 10.9(9) . .
O2 C6 C8 C7 -174.1(5) . .
O1 C6 C8 C9 -169.2(6) . .
O2 C6 C8 C9 5.8(9) . .
C7 C8 C9 C9 -2.0(12) . 3_776
C6 C8 C9 C9 178.1(7) . 3_776
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
_platon_squeeze_void_content
1 0.076 0.162 -0.024 805 110 ' '
