#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:23:59 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180427 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/96/7209683.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_7209683
loop_
_publ_author_name
'Wen, Yuehong'
'Sheng, Tianlu'
'Hu, Shengmin'
'Wang, Yanlong'
'Tan, Chunhong'
'Ma, Xiao'
'Xue, Zhenzhen'
'Wang, Yong'
'Wu, Xintao'
_publ_section_title
;
 Effect of anions on the self-assembly of Zn(ii) with a hydrogenated
 Schiff base ligand: structural diversity and photoluminescent properties
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2714
_journal_paper_doi               10.1039/c3ce26937j
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C14 H30 Cl2 N4 O14 Zn'
_chemical_formula_weight         614.69
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 100.205(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.413(5)
_cell_length_b                   18.542(9)
_cell_length_c                   15.016(8)
_cell_measurement_reflns_used    7376
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4745
_cell_measurement_theta_min      2.1967
_cell_volume                     2579(2)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Mercury2 (1x1 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20109
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.46
_diffrn_standards_number         6037
_exptl_absorpt_coefficient_mu    1.230
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.68382
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         1.383
_refine_diff_density_min         -1.079
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         5844
_refine_ls_number_restraints     406
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0778
_refine_ls_shift/su_max          0.067
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1849P)²+1.2571P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2472
_refine_ls_wR_factor_ref         0.2639
_reflns_number_gt                4572
_reflns_number_total             5844
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce26937j.txt
_cod_data_source_block           a2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7209683
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.95500(5) 0.88187(2) 0.23556(3) 0.0360(2) Uani 1 1 d . . .
C1 C 0.8076(6) 0.7449(3) 0.2643(6) 0.0787(19) Uani 1 1 d U . .
H1A H 0.7818 0.6965 0.2426 0.094 Uiso 1 1 calc R . .
H1B H 0.8215 0.7439 0.3298 0.094 Uiso 1 1 calc R . .
C2 C 0.6925(6) 0.7915(3) 0.2318(6) 0.081(2) Uani 1 1 d U . .
H2A H 0.6107 0.7787 0.2599 0.097 Uiso 1 1 calc R . .
H2B H 0.6642 0.7843 0.1671 0.097 Uiso 1 1 calc R . .
C3 C 0.6217(5) 0.9139(3) 0.1899(4) 0.0576(14) Uani 1 1 d . . .
H3A H 0.6286 0.9027 0.1277 0.069 Uiso 1 1 calc R . .
H3B H 0.6464 0.9644 0.2000 0.069 Uiso 1 1 calc R . .
C4 C 0.4671(5) 0.9029(3) 0.2024(4) 0.0491(11) Uani 1 1 d . . .
C5 C 0.4156(6) 0.9379(3) 0.2712(5) 0.0631(15) Uani 1 1 d . . .
H5A H 0.4754 0.9678 0.3112 0.076 Uiso 1 1 calc R . .
C6 C 0.2718(5) 0.9275(3) 0.2793(4) 0.0576(14) Uani 1 1 d . . .
H6A H 0.2372 0.9517 0.3254 0.069 Uiso 1 1 calc R . .
C7 C 0.2316(5) 0.8516(3) 0.1592(4) 0.0479(10) Uani 1 1 d . . .
H7A H 0.1698 0.8222 0.1197 0.057 Uiso 1 1 calc R . .
C8 C 0.3741(5) 0.8588(3) 0.1468(4) 0.0551(12) Uani 1 1 d . . .
H8A H 0.4062 0.8335 0.1006 0.066 Uiso 1 1 calc R . .
C9 C 1.0661(6) 0.7284(2) 0.2985(4) 0.0534(12) Uani 1 1 d . . .
H9A H 1.0616 0.7411 0.3606 0.064 Uiso 1 1 calc R . .
H9B H 1.1574 0.7457 0.2854 0.064 Uiso 1 1 calc R . .
C10 C 1.0605(5) 0.6467(2) 0.2889(4) 0.0472(10) Uani 1 1 d . . .
C11 C 1.0030(7) 0.6038(3) 0.3495(4) 0.0553(13) Uani 1 1 d . . .
H11A H 0.9675 0.6247 0.3974 0.066 Uiso 1 1 calc R . .
C12 C 0.9991(6) 0.5301(2) 0.3379(4) 0.0509(12) Uani 1 1 d . . .
H12A H 0.9573 0.5022 0.3779 0.061 Uiso 1 1 calc R . .
C13 C 1.1054(5) 0.5379(2) 0.2135(3) 0.0455(10) Uani 1 1 d . . .
H13A H 1.1394 0.5157 0.1658 0.055 Uiso 1 1 calc R . .
C14 C 1.1123(6) 0.6127(2) 0.2206(4) 0.0493(12) Uani 1 1 d . . .
H14A H 1.1521 0.6396 0.1788 0.059 Uiso 1 1 calc R . .
N1 N 0.9453(4) 0.7651(2) 0.2368(3) 0.0402(9) Uani 1 1 d . . .
H1C H 0.9442 0.7489 0.1795 0.048 Uiso 1 1 calc R . .
N2 N 0.7271(4) 0.8704(2) 0.2496(3) 0.0423(9) Uani 1 1 d . . .
H2C H 0.7195 0.8804 0.3079 0.051 Uiso 1 1 calc R . .
N3 N 1.0516(3) 0.4968(2) 0.2729(2) 0.0383(8) Uani 1 1 d . . .
N4 N 0.1808(4) 0.88476(18) 0.2248(3) 0.0412(9) Uani 1 1 d . . .
O1 O 0.8949(4) 0.87812(18) 0.0865(3) 0.0521(9) Uani 1 1 d . . .
O2 O 1.0211(5) 0.88583(19) 0.3847(3) 0.0534(9) Uani 1 1 d . . .
O3 O 0.7433(6) 0.9888(3) -0.0115(4) 0.0886(15) Uani 1 1 d . . .
O4 O 0.9583(9) 0.7437(3) 0.0307(4) 0.122(2) Uani 1 1 d . . .
O5 O 1.2383(7) 0.8085(4) 0.4927(4) 0.108(2) Uani 1 1 d . . .
O6 O 1.4137(12) 0.6168(5) 0.1243(7) 0.167(4) Uani 1 1 d U . .
Cl1 Cl 1.4853(2) 0.65039(12) 0.39234(13) 0.0870(8) Uani 0.503(7) 1 d PD A 1
O11 O 1.3787(13) 0.6898(7) 0.4319(9) 0.140(5) Uani 0.503(7) 1 d PDU A 1
O12 O 1.4600(16) 0.6692(8) 0.2967(5) 0.132(5) Uani 0.503(7) 1 d PDU A 1
O13 O 1.4602(14) 0.5749(4) 0.4003(10) 0.115(4) Uani 0.503(7) 1 d PDU A 1
O14 O 1.6277(10) 0.6684(8) 0.4334(10) 0.126(6) Uani 0.503(7) 1 d PDU A 1
Cl1A Cl 1.4853(2) 0.65039(12) 0.39234(13) 0.0870(8) Uani 0.50 1 d PD A 2
O15 O 1.5809(19) 0.6825(11) 0.4673(10) 0.148(6) Uani 0.497(7) 1 d PDU A 2
O16 O 1.568(2) 0.6080(10) 0.3406(13) 0.186(7) Uani 0.497(7) 1 d PDU A 2
O17 O 1.4141(18) 0.7051(8) 0.3331(12) 0.153(6) Uani 0.497(7) 1 d PDU A 2
O18 O 1.386(2) 0.6099(11) 0.4321(13) 0.174(7) Uani 0.497(7) 1 d PDU A 2
Cl2 Cl 0.7370(3) 0.57552(15) 0.01603(15) 0.1021(9) Uani 0.260(7) 1 d PD B 1
O21 O 0.7542(13) 0.6479(4) 0.0360(7) 0.043(3) Uani 0.260(7) 1 d PDU B 1
O22 O 0.652(2) 0.5393(9) 0.0730(12) 0.124(6) Uani 0.260(7) 1 d PDU B 1
O23 O 0.677(2) 0.5620(11) -0.0773(7) 0.140(7) Uani 0.260(7) 1 d PDU B 1
O24 O 0.8805(15) 0.5406(11) 0.0328(17) 0.148(8) Uani 0.260(7) 1 d PDU B 1
Cl2A Cl 0.7370(3) 0.57552(15) 0.01603(15) 0.1021(9) Uani 0.74 1 d PD B 2
O25 O 0.7011(15) 0.6364(6) -0.0393(9) 0.178(5) Uani 0.740(7) 1 d PDU B 2
O26 O 0.7533(15) 0.6009(8) 0.1089(6) 0.165(5) Uani 0.740(7) 1 d PDU B 2
O27 O 0.6120(14) 0.5278(8) 0.0060(11) 0.216(6) Uani 0.740(7) 1 d PDU B 2
O28 O 0.8630(13) 0.5413(8) -0.0014(9) 0.183(5) Uani 0.740(7) 1 d PDU B 2
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'
Cl Cl 0.1484 0.1585 '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
N3 Zn1 N4 89.38(12) 2_755 1_655
N3 Zn1 N1 175.45(14) 2_755 .
N4 Zn1 N1 93.94(12) 1_655 .
N3 Zn1 N2 94.80(13) 2_755 .
N4 Zn1 N2 175.70(14) 1_655 .
N1 Zn1 N2 81.93(13) . .
N3 Zn1 O1 88.39(13) 2_755 .
N4 Zn1 O1 90.21(16) 1_655 .
N1 Zn1 O1 88.49(14) . .
N2 Zn1 O1 90.88(16) . .
N3 Zn1 O2 91.54(13) 2_755 .
N4 Zn1 O2 88.34(16) 1_655 .
N1 Zn1 O2 91.67(14) . .
N2 Zn1 O2 90.56(16) . .
O1 Zn1 O2 178.55(13) . .
C2 C1 N1 114.1(5) . .
C2 C1 H1A 108.7 . .
N1 C1 H1A 108.7 . .
C2 C1 H1B 108.7 . .
N1 C1 H1B 108.7 . .
H1A C1 H1B 107.6 . .
C1 C2 N2 113.9(5) . .
C1 C2 H2A 108.8 . .
N2 C2 H2A 108.8 . .
C1 C2 H2B 108.8 . .
N2 C2 H2B 108.8 . .
H2A C2 H2B 107.7 . .
N2 C3 C4 114.5(4) . .
N2 C3 H3A 108.6 . .
C4 C3 H3A 108.6 . .
N2 C3 H3B 108.6 . .
C4 C3 H3B 108.6 . .
H3A C3 H3B 107.6 . .
C8 C4 C5 117.8(4) . .
C8 C4 C3 122.0(5) . .
C5 C4 C3 120.2(5) . .
C4 C5 C6 118.5(5) . .
C4 C5 H5A 120.8 . .
C6 C5 H5A 120.8 . .
N4 C6 C5 123.7(5) . .
N4 C6 H6A 118.1 . .
C5 C6 H6A 118.1 . .
N4 C7 C8 122.7(5) . .
N4 C7 H7A 118.7 . .
C8 C7 H7A 118.7 . .
C4 C8 C7 120.2(5) . .
C4 C8 H8A 119.9 . .
C7 C8 H8A 119.9 . .
N1 C9 C10 112.6(4) . .
N1 C9 H9A 109.1 . .
C10 C9 H9A 109.1 . .
N1 C9 H9B 109.1 . .
C10 C9 H9B 109.1 . .
H9A C9 H9B 107.8 . .
C14 C10 C11 117.4(4) . .
C14 C10 C9 121.3(4) . .
C11 C10 C9 121.2(5) . .
C12 C11 C10 119.4(5) . .
C12 C11 H11A 120.3 . .
C10 C11 H11A 120.3 . .
N3 C12 C11 123.4(4) . .
N3 C12 H12A 118.3 . .
C11 C12 H12A 118.3 . .
N3 C13 C14 122.3(4) . .
N3 C13 H13A 118.9 . .
C14 C13 H13A 118.9 . .
C10 C14 C13 120.0(4) . .
C10 C14 H14A 120.0 . .
C13 C14 H14A 120.0 . .
C1 N1 C9 108.6(4) . .
C1 N1 Zn1 107.2(3) . .
C9 N1 Zn1 115.5(3) . .
C1 N1 H1C 108.4 . .
C9 N1 H1C 108.4 . .
Zn1 N1 H1C 108.4 . .
C3 N2 C2 108.9(5) . .
C3 N2 Zn1 117.1(3) . .
C2 N2 Zn1 105.0(3) . .
C3 N2 H2C 108.5 . .
C2 N2 H2C 108.5 . .
Zn1 N2 H2C 108.5 . .
C12 N3 C13 117.5(4) . .
C12 N3 Zn1 119.9(3) . 2_745
C13 N3 Zn1 122.6(3) . 2_745
C7 N4 C6 117.1(4) . .
C7 N4 Zn1 122.4(3) . 1_455
C6 N4 Zn1 120.1(3) . 1_455
O14 Cl1 O13 110.7(6) . .
O14 Cl1 O11 111.9(7) . .
O13 Cl1 O11 108.9(7) . .
O14 Cl1 O12 110.5(7) . .
O13 Cl1 O12 108.5(6) . .
O11 Cl1 O12 106.2(6) . .
O21 Cl2 O22 112.4(7) . .
O21 Cl2 O23 113.1(8) . .
O22 Cl2 O23 109.5(8) . .
O21 Cl2 O24 108.7(8) . .
O22 Cl2 O24 106.4(8) . .
O23 Cl2 O24 106.2(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N3 2.135(4) 2_755
Zn1 N4 2.161(4) 1_655
Zn1 N1 2.167(4) .
Zn1 N2 2.203(4) .
Zn1 O1 2.210(4) .
Zn1 O2 2.217(4) .
C1 C2 1.404(9) .
C1 N1 1.477(6) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 N2 1.513(7) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 N2 1.457(6) .
C3 C4 1.513(6) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C8 1.369(8) .
C4 C5 1.379(8) .
C5 C6 1.394(7) .
C5 H5A 0.9300 .
C6 N4 1.335(6) .
C6 H6A 0.9300 .
C7 N4 1.321(6) .
C7 C8 1.393(6) .
C7 H7A 0.9300 .
C8 H8A 0.9300 .
C9 N1 1.497(6) .
C9 C10 1.523(6) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C14 1.364(7) .
C10 C11 1.388(7) .
C11 C12 1.378(6) .
C11 H11A 0.9300 .
C12 N3 1.323(6) .
C12 H12A 0.9300 .
C13 N3 1.339(5) .
C13 C14 1.392(6) .
C13 H13A 0.9300 .
C14 H14A 0.9300 .
N1 H1C 0.9100 .
N2 H2C 0.9100 .
N3 Zn1 2.135(4) 2_745
N4 Zn1 2.161(4) 1_455
Cl1 O14 1.412(7) .
Cl1 O13 1.428(7) .
Cl1 O11 1.451(7) .
Cl1 O12 1.456(7) .
Cl2 O21 1.378(8) .
Cl2 O22 1.437(8) .
Cl2 O23 1.437(8) .
Cl2 O24 1.480(9) .
