#------------------------------------------------------------------------------
#$Date: 2017-02-04 15:52:57 +0200 (Sat, 04 Feb 2017) $
#$Revision: 191612 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/15/7041568.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_7041568
loop_
_publ_author_name
'Dong, Yu-Wei'
'Fan, Rui-Qing'
'Chen, Wei'
'Zhang, Hui-Jie'
'Song, Yang'
'Du, Xi'
'Wang, Ping'
'Wei, Li-Guo'
'Yang, Yu-Lin'
_publ_section_title
;
 Different conjugated system Zn(ii) Schiff base complexes: supramolecular
 structure, luminescent properties, and applications in the PMMA-doped
 hybrid materials.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1266
_journal_page_last               1276
_journal_paper_doi               10.1039/c6dt04159k
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C24 H18 Cl4 N6 O4 Zn2'
_chemical_formula_weight         726.98
_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
_audit_update_record
;
2016-10-10 deposited with the CCDC.
2016-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.51(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.4010(19)
_cell_length_b                   7.4090(15)
_cell_length_c                   20.197(4)
_cell_measurement_reflns_used    13145
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.21
_cell_volume                     1391.3(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart APEX 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  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            13145
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.21
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.152
_exptl_absorpt_correction_T_max  0.8136
_exptl_absorpt_correction_T_min  0.5533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3176
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0283
_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)+(0.0355P)²+0.3209P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0688
_reflns_number_gt                2665
_reflns_number_total             3176
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt04159k2.cif
_cod_data_source_block           Zn1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7041564--7041568.cif.
;
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               7041568
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
Zn1 Zn 0.10935(3) 0.63644(3) 0.449019(11) 0.03383(9) Uani 1 1 d .
Cl1 Cl 0.28854(6) 0.49091(7) 0.41091(3) 0.04309(14) Uani 1 1 d .
Cl2 Cl 0.08872(6) 0.60901(7) 0.56223(2) 0.04239(14) Uani 1 1 d .
O1 O 0.5454(2) 1.2714(3) 0.72052(10) 0.0703(6) Uani 1 1 d .
O2 O 0.6955(2) 1.0609(3) 0.70432(10) 0.0685(5) Uani 1 1 d .
N1 N -0.00950(17) 0.7789(2) 0.36974(8) 0.0332(4) Uani 1 1 d .
N2 N 0.19360(18) 0.9114(2) 0.46571(8) 0.0312(3) Uani 1 1 d .
N3 N 0.5822(2) 1.1437(3) 0.68909(10) 0.0498(5) Uani 1 1 d .
C1 C 0.0250(2) 0.9558(3) 0.36743(9) 0.0330(4) Uani 1 1 d .
C2 C -0.0415(3) 1.0709(3) 0.31860(11) 0.0431(5) Uani 1 1 d .
H2A H -0.0163 1.1923 0.3187 0.052 Uiso 1 1 calc R
C3 C -0.1462(3) 1.0028(4) 0.26962(11) 0.0498(6) Uani 1 1 d .
H3A H -0.1927 1.0775 0.2362 0.060 Uiso 1 1 calc R
C4 C -0.1799(3) 0.8233(4) 0.27123(11) 0.0499(6) Uani 1 1 d .
H4A H -0.2492 0.7741 0.2386 0.060 Uiso 1 1 calc R
C5 C -0.1100(2) 0.7154(3) 0.32188(11) 0.0426(5) Uani 1 1 d .
H5A H -0.1341 0.5937 0.3225 0.051 Uiso 1 1 calc R
C6 C 0.1371(2) 1.0210(3) 0.42039(10) 0.0351(4) Uani 1 1 d .
H6A H 0.1668 1.1408 0.4210 0.042 Uiso 1 1 calc R
C7 C 0.2952(2) 0.9761(3) 0.52040(9) 0.0315(4) Uani 1 1 d .
C8 C 0.3972(2) 0.8550(3) 0.55139(10) 0.0377(4) Uani 1 1 d .
H8A H 0.4008 0.7376 0.5355 0.045 Uiso 1 1 calc R
C9 C 0.4935(2) 0.9115(3) 0.60627(11) 0.0406(5) Uani 1 1 d .
H9A H 0.5629 0.8329 0.6274 0.049 Uiso 1 1 calc R
C10 C 0.4848(2) 1.0855(3) 0.62886(10) 0.0383(5) Uani 1 1 d .
C11 C 0.3858(2) 1.2077(3) 0.59842(11) 0.0423(5) Uani 1 1 d .
H11A H 0.3833 1.3252 0.6143 0.051 Uiso 1 1 calc R
C12 C 0.2904(2) 1.1519(3) 0.54379(11) 0.0380(5) Uani 1 1 d .
H12A H 0.2225 1.2323 0.5225 0.046 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'
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_3
N1 Zn1 N2 77.84(6) .
N1 Zn1 Cl1 108.91(5) .
N2 Zn1 Cl1 103.18(5) .
N1 Zn1 Cl2 132.87(5) .
N2 Zn1 Cl2 90.62(4) .
Cl1 Zn1 Cl2 118.22(3) .
N1 Zn1 Cl2 89.52(5) 3_566
N2 Zn1 Cl2 154.77(5) 3_566
Cl1 Zn1 Cl2 101.55(3) 3_566
Cl2 Zn1 Cl2 82.05(3) 3_566
Zn1 Cl2 Zn1 97.95(3) 3_566
C5 N1 C1 117.70(17) .
C5 N1 Zn1 128.03(15) .
C1 N1 Zn1 114.26(12) .
C6 N2 C7 119.91(17) .
C6 N2 Zn1 112.17(14) .
C7 N2 Zn1 127.88(12) .
O1 N3 O2 124.1(2) .
O1 N3 C10 117.9(2) .
O2 N3 C10 118.0(2) .
N1 C1 C2 122.51(19) .
N1 C1 C6 116.34(17) .
C2 C1 C6 121.1(2) .
C1 C2 C3 119.0(2) .
C1 C2 H2A 120.5 .
C3 C2 H2A 120.5 .
C4 C3 C2 118.7(2) .
C4 C3 H3A 120.7 .
C2 C3 H3A 120.7 .
C3 C4 C5 119.5(2) .
C3 C4 H4A 120.3 .
C5 C4 H4A 120.3 .
N1 C5 C4 122.6(2) .
N1 C5 H5A 118.7 .
C4 C5 H5A 118.7 .
N2 C6 C1 119.34(19) .
N2 C6 H6A 120.3 .
C1 C6 H6A 120.3 .
C12 C7 C8 120.41(19) .
C12 C7 N2 121.67(17) .
C8 C7 N2 117.88(18) .
C9 C8 C7 119.3(2) .
C9 C8 H8A 120.4 .
C7 C8 H8A 120.4 .
C10 C9 C8 118.96(19) .
C10 C9 H9A 120.5 .
C8 C9 H9A 120.5 .
C9 C10 C11 122.6(2) .
C9 C10 N3 119.2(2) .
C11 C10 N3 118.2(2) .
C10 C11 C12 118.5(2) .
C10 C11 H11A 120.7 .
C12 C11 H11A 120.7 .
C11 C12 C7 120.24(19) .
C11 C12 H12A 119.9 .
C7 C12 H12A 119.9 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 2.0969(17) .
Zn1 N2 2.1935(17) .
Zn1 Cl1 2.2308(7) .
Zn1 Cl2 2.3320(7) .
Zn1 Cl2 2.5885(7) 3_566
Cl2 Zn1 2.5885(7) 3_566
O1 N3 1.217(3) .
O2 N3 1.228(3) .
N1 C5 1.334(3) .
N1 C1 1.352(3) .
N2 C6 1.279(2) .
N2 C7 1.432(2) .
N3 C10 1.475(3) .
C1 C2 1.381(3) .
C1 C6 1.468(3) .
C2 C3 1.383(3) .
C2 H2A 0.9300 .
C3 C4 1.369(4) .
C3 H3A 0.9300 .
C4 C5 1.385(3) .
C4 H4A 0.9300 .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
C7 C12 1.388(3) .
C7 C8 1.392(3) .
C8 C9 1.388(3) .
C8 H8A 0.9300 .
C9 C10 1.374(3) .
C9 H9A 0.9300 .
C10 C11 1.376(3) .
C11 C12 1.378(3) .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
