#------------------------------------------------------------------------------
#$Date: 2016-09-10 02:15:33 +0300 (Sat, 10 Sep 2016) $
#$Revision: 186344 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/59/7225973.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_7225973
loop_
_publ_author_name
'Wang, Duo-Zhi'
'Fan, Jian-Zhong'
'Jia, Dianzeng'
'Du, Ceng-Ceng'
_publ_section_title
;
 Zinc and cadmium complexes based on
 bis-(1H-tetrazol-5-ylmethyl/ylethyl)-amine ligands: structures and
 photoluminescence properties
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              6708
_journal_paper_doi               10.1039/C6CE01311B
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C8 H10 Cd3 Cl2 N18'
_chemical_formula_weight         766.44
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-11-16 deposited with the CCDC.
2016-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   27.148(4)
_cell_length_b                   27.148(4)
_cell_length_c                   9.957(3)
_cell_measurement_reflns_used    146
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.18
_cell_measurement_theta_min      1.5
_cell_volume                     6355(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX II Smart CCD'
_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  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12392
_diffrn_reflns_theta_full        25.18
_diffrn_reflns_theta_max         25.18
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    2.457
_exptl_absorpt_correction_T_max  0.6393
_exptl_absorpt_correction_T_min  0.6393
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3258
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2547
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0211
_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)+(0.0281P)²+7.1489P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0553
_refine_ls_wR_factor_ref         0.0569
_reflns_number_gt                2303
_reflns_number_total             2547
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce01311b3.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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 7225972--7225980.cif.
;
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7225973
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
C1 C 0.94928(13) 0.55590(12) -0.2727(3) 0.0289(6) Uani 1 1 d .
C2 C 0.92454(16) 0.50656(14) -0.1807(3) 0.0423(8) Uani 1 1 d .
H2A H 0.9045 0.4716 -0.2318 0.051 Uiso 1 1 calc R
H2B H 0.9545 0.5056 -0.1299 0.051 Uiso 1 1 calc R
C3 C 0.87010(13) 0.47292(12) 0.0258(3) 0.0334(6) Uani 1 1 d .
H3A H 0.8672 0.4374 -0.0031 0.040 Uiso 1 1 calc R
H3B H 0.8336 0.4646 0.0624 0.040 Uiso 1 1 calc R
C4 C 0.91483(11) 0.50008(11) 0.1297(3) 0.0256(6) Uani 1 1 d .
Cd1 Cd 0.929896(8) 0.611881(8) -0.007369(18) 0.02345(8) Uani 1 1 d .
Cd2 Cd 0.8333 0.6667 0.1667 0.02667(9) Uani 1 2 d S
Cl1 Cl 0.83016(3) 0.57144(3) 0.10575(8) 0.03529(17) Uani 1 1 d .
H1 H 0.8461(14) 0.4990(13) -0.131(3) 0.032(8) Uiso 1 1 d .
N1 N 0.95216(10) 0.60445(10) -0.2420(2) 0.0298(5) Uani 1 1 d .
N2 N 0.88491(11) 0.51177(11) -0.0887(2) 0.0321(5) Uani 1 1 d .
N3 N 0.94913(10) 0.55582(9) 0.1396(2) 0.0269(5) Uani 1 1 d .
N4 N 0.91611(10) 0.68565(10) -0.0862(2) 0.0276(5) Uani 1 1 d .
N5 N 1.02760(10) 0.67445(10) -0.0121(2) 0.0289(5) Uani 1 1 d .
N6 N 1.05446(9) 0.71462(10) -0.0999(2) 0.0283(5) Uani 1 1 d .
N7 N 0.74854(10) 0.64104(11) 0.0564(2) 0.0307(5) Uani 1 1 d .
N8 N 0.78557(10) 0.63301(10) 0.3677(2) 0.0295(5) Uani 1 1 d .
N9 N 0.78510(11) 0.59157(11) 0.4392(2) 0.0349(6) Uani 1 1 d .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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
N1 C1 N7 111.4(2) . 17_554
N1 C1 C2 122.4(2) . .
N7 C1 C2 126.1(2) 17_554 .
N2 C2 C1 108.7(2) . .
N2 C3 C4 108.9(2) . .
N9 C4 N3 110.7(2) 17 .
N9 C4 C3 125.6(2) 17 .
N3 C4 C3 123.6(2) . .
N5 Cd1 N4 88.87(8) . .
N5 Cd1 N3 86.79(8) . .
N4 Cd1 N3 160.36(8) . .
N5 Cd1 N1 78.62(8) . .
N4 Cd1 N1 84.40(8) . .
N3 Cd1 N1 113.40(8) . .
N5 Cd1 N2 123.19(8) . .
N4 Cd1 N2 128.38(8) . .
N3 Cd1 N2 69.07(8) . .
N1 Cd1 N2 66.83(7) . .
N5 Cd1 Cl1 151.44(6) . .
N4 Cd1 Cl1 85.92(6) . .
N3 Cd1 Cl1 88.77(6) . .
N1 Cd1 Cl1 128.58(6) . .
N2 Cd1 Cl1 80.92(6) . .
N8 Cd2 N8 180.00(5) 13_665 .
N8 Cd2 N7 90.86(8) 13_665 13_665
N8 Cd2 N7 89.14(8) . 13_665
N8 Cd2 N7 89.14(8) 13_665 .
N8 Cd2 N7 90.86(8) . .
N7 Cd2 N7 180.0 13_665 .
N8 Cd2 Cl1 85.67(6) 13_665 .
N8 Cd2 Cl1 94.33(6) . .
N7 Cd2 Cl1 86.77(6) 13_665 .
N7 Cd2 Cl1 93.24(6) . .
N8 Cd2 Cl1 94.33(6) 13_665 13_665
N8 Cd2 Cl1 85.67(6) . 13_665
N7 Cd2 Cl1 93.24(6) 13_665 13_665
N7 Cd2 Cl1 86.76(6) . 13_665
Cl1 Cd2 Cl1 180.00(3) . 13_665
Cd1 Cl1 Cd2 99.76(2) . .
C1 N1 N5 104.6(2) . 9_664
C1 N1 Cd1 114.23(17) . .
N5 N1 Cd1 138.63(17) 9_664 .
C3 N2 C2 111.4(2) . .
C3 N2 Cd1 109.90(16) . .
C2 N2 Cd1 108.88(19) . .
N4 N3 C4 106.0(2) 5_655 .
N4 N3 Cd1 137.39(17) 5_655 .
C4 N3 Cd1 115.84(17) . .
N8 N4 N3 108.3(2) 13_665 9_664
N8 N4 Cd1 125.33(17) 13_665 .
N3 N4 Cd1 126.32(16) 9_664 .
N6 N5 N1 110.0(2) . 5_655
N6 N5 Cd1 125.60(17) . .
N1 N5 Cd1 123.20(16) 5_655 .
N5 N6 N7 108.6(2) . 12_655
C1 N7 N6 105.4(2) 18_544 11_565
C1 N7 Cd2 133.55(18) 18_544 .
N6 N7 Cd2 120.22(16) 11_565 .
N4 N8 N9 110.3(2) 13_665 .
N4 N8 Cd2 124.87(17) 13_665 .
N9 N8 Cd2 124.47(17) . .
C4 N9 N8 104.7(2) 18_545 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.317(4) .
C1 N7 1.330(3) 17_554
C1 C2 1.478(4) .
C2 N2 1.473(4) .
C3 N2 1.466(4) .
C3 C4 1.481(4) .
C4 N9 1.326(3) 17
C4 N3 1.326(3) .
Cd1 N5 2.328(2) .
Cd1 N4 2.349(2) .
Cd1 N3 2.351(2) .
Cd1 N1 2.447(2) .
Cd1 N2 2.493(2) .
Cd1 Cl1 2.6140(8) .
Cd2 N8 2.311(2) 13_665
Cd2 N8 2.311(2) .
Cd2 N7 2.321(2) 13_665
Cd2 N7 2.321(2) .
Cd2 Cl1 2.6145(8) .
Cd2 Cl1 2.6146(8) 13_665
N1 N5 1.344(3) 9_664
N3 N4 1.325(3) 5_655
N4 N8 1.307(3) 13_665
N4 N3 1.325(3) 9_664
N5 N6 1.300(3) .
N5 N1 1.344(3) 5_655
N6 N7 1.335(3) 12_655
N7 C1 1.330(3) 18_544
N7 N6 1.335(3) 11_565
N8 N4 1.307(3) 13_665
N8 N9 1.326(3) .
N9 C4 1.326(3) 18_545
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 0.000 0.000 -0.005 775 220 ' '
2 0.047 0.580 -0.021 9 0 ' '
3 0.334 0.667 0.743 772 220 ' '
4 0.093 0.800 0.323 8 0 ' '
5 0.133 0.374 0.343 7 0 ' '
6 0.200 0.292 0.323 9 0 ' '
7 0.240 0.866 0.343 7 0 ' '
8 0.292 0.093 0.677 8 0 ' '
9 0.380 0.247 0.645 9 0 ' '
10 0.667 0.333 0.410 772 220 ' '
11 0.426 0.467 0.990 8 0 ' '
12 0.467 0.041 0.010 7 0 ' '
13 0.533 0.959 0.990 8 0 ' '
14 0.574 0.533 0.010 7 0 ' '
15 0.626 0.759 0.343 7 0 ' '
16 0.707 0.907 0.323 8 0 ' '
17 0.759 0.133 0.657 8 0 ' '
18 0.800 0.707 0.677 8 0 ' '
19 0.866 0.626 0.657 8 0 ' '
20 0.907 0.200 0.677 7 0 ' '
21 0.959 0.426 0.010 8 0 ' '
