#------------------------------------------------------------------------------
#$Date: 2016-09-10 02:15:33 +0300 (Sat, 10 Sep 2016) $
#$Revision: 186344 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/59/7225977.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_7225977
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 H12 Cd2 N18 O'
_chemical_formula_weight         601.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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
;
2016-04-12 deposited with the CCDC.
2016-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.5970(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.6492(7)
_cell_length_b                   9.9528(3)
_cell_length_c                   8.4146(3)
_cell_measurement_reflns_used    5668
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.27
_cell_volume                     1746.33(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  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  0.0144
_diffrn_reflns_av_sigmaI/netI    0.0136
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7060
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         3.58
_exptl_absorpt_coefficient_mu    2.484
_exptl_absorpt_correction_T_max  0.6634
_exptl_absorpt_correction_T_min  0.6110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.064
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2172
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0222
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0390P)²+6.4556P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0644
_reflns_number_gt                2115
_reflns_number_total             2172
_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 '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 7225972--7225980.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7225977
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
H1N H 0.5705(19) 1.163(4) -0.169(5) 0.034(10) Uiso 1 1 d .
C1 C 0.61871(11) 0.6718(2) 0.1250(3) 0.0157(5) Uani 1 1 d .
C2 C 0.64279(13) 0.7227(3) 0.2972(3) 0.0224(5) Uani 1 1 d .
H2A H 0.6700 0.6554 0.3650 0.027 Uiso 1 1 calc R
H2B H 0.6683 0.8030 0.2979 0.027 Uiso 1 1 calc R
C3 C 0.66168(12) 1.1303(3) 0.1065(3) 0.0154(4) Uani 1 1 d .
C4 C 0.61081(14) 1.2367(3) 0.0490(3) 0.0185(5) Uani 1 1 d .
H4A H 0.5746 1.2164 0.0924 0.022 Uiso 1 1 calc R
H4B H 0.6280 1.3230 0.0931 0.022 Uiso 1 1 calc R
Cd1 Cd 0.5000 0.59675(2) 0.2500 0.01202(8) Uani 1 2 d S
Cd2 Cd 0.7500 0.7500 0.0000 0.01181(8) Uani 1 2 d S
N1 N 0.56326(11) 0.6079(2) 0.0708(3) 0.0170(4) Uani 1 1 d .
N2 N 0.56148(10) 0.5673(2) -0.0832(3) 0.0175(4) Uani 1 1 d .
N3 N 0.61359(11) 0.6060(2) -0.1197(3) 0.0181(4) Uani 1 1 d .
N4 N 0.65041(10) 0.6735(2) 0.0089(3) 0.0162(4) Uani 1 1 d .
N5 N 0.66227(11) 1.0165(2) 0.0239(3) 0.0212(5) Uani 1 1 d .
N6 N 0.71588(11) 0.9525(2) 0.1096(3) 0.0177(4) Uani 1 1 d .
N7 N 0.74545(11) 1.0229(2) 0.2382(3) 0.0182(4) Uani 1 1 d .
N8 N 0.71189(11) 1.1378(2) 0.2388(3) 0.0172(4) Uani 1 1 d .
N9 N 0.58815(11) 1.2459(2) -0.1332(3) 0.0159(4) Uani 1 1 d .
O1 O 0.5315(4) 0.9307(8) 0.9100(10) 0.0611(17) Uani 0.50 1 d PDU
H2W H 0.529(7) 0.933(13) 1.003(7) 0.092 Uiso 0.50 1 d PD
H1W H 0.542(6) 0.958(13) 0.828(11) 0.092 Uiso 0.50 1 d PD
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'
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 N4 110.5(2) . .
N1 C1 C2 123.0(2) . .
N4 C1 C2 126.3(2) . .
N9 C2 C1 110.3(2) 6_576 .
N5 C3 N8 111.3(2) . .
N5 C3 C4 122.5(2) . .
N8 C3 C4 126.1(2) . .
N9 C4 C3 112.6(2) . .
N1 Cd1 N1 174.48(11) 2_655 .
N1 Cd1 N2 94.85(8) 2_655 5_665
N1 Cd1 N2 89.03(7) . 5_665
N1 Cd1 N2 89.03(7) 2_655 6_566
N1 Cd1 N2 94.85(8) . 6_566
N2 Cd1 N2 90.75(12) 5_665 6_566
N1 Cd1 N9 104.04(8) 2_655 6_576
N1 Cd1 N9 72.31(7) . 6_576
N2 Cd1 N9 160.94(7) 5_665 6_576
N2 Cd1 N9 87.08(8) 6_566 6_576
N1 Cd1 N9 72.31(7) 2_655 5_675
N1 Cd1 N9 104.04(8) . 5_675
N2 Cd1 N9 87.08(8) 5_665 5_675
N2 Cd1 N9 160.94(7) 6_566 5_675
N9 Cd1 N9 100.93(11) 6_576 5_675
N4 Cd2 N4 180.00(10) . 7_665
N4 Cd2 N8 84.90(7) . 4_645
N4 Cd2 N8 95.10(7) 7_665 4_645
N4 Cd2 N8 95.10(7) . 6_575
N4 Cd2 N8 84.90(7) 7_665 6_575
N8 Cd2 N8 180.000(1) 4_645 6_575
N4 Cd2 N6 96.99(8) . 7_665
N4 Cd2 N6 83.01(8) 7_665 7_665
N8 Cd2 N6 84.05(8) 4_645 7_665
N8 Cd2 N6 95.95(8) 6_575 7_665
N4 Cd2 N6 83.01(8) . .
N4 Cd2 N6 96.99(8) 7_665 .
N8 Cd2 N6 95.95(8) 4_645 .
N8 Cd2 N6 84.05(8) 6_575 .
N6 Cd2 N6 180.00(12) 7_665 .
C1 N1 N2 105.2(2) . .
C1 N1 Cd1 116.25(16) . .
N2 N1 Cd1 138.51(16) . .
N3 N2 N1 109.6(2) . .
N3 N2 Cd1 117.13(16) . 5_665
N1 N2 Cd1 130.88(16) . 5_665
N2 N3 N4 108.8(2) . .
C1 N4 N3 105.9(2) . .
C1 N4 Cd2 134.13(17) . .
N3 N4 Cd2 119.83(16) . .
C3 N5 N6 104.5(2) . .
N7 N6 N5 110.5(2) . .
N7 N6 Cd2 129.31(17) . .
N5 N6 Cd2 119.86(16) . .
N6 N7 N8 108.2(2) . .
C3 N8 N7 105.5(2) . .
C3 N8 Cd2 142.38(17) . 4_655
N7 N8 Cd2 110.04(15) . 4_655
C4 N9 C2 110.1(2) . 6_575
C4 N9 Cd1 117.29(15) . 5_675
C2 N9 Cd1 108.82(15) 6_575 5_675
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.327(3) .
C1 N4 1.336(3) .
C1 C2 1.491(3) .
C2 N9 1.488(3) 6_576
C3 N5 1.330(3) .
C3 N8 1.333(3) .
C3 C4 1.510(3) .
C4 N9 1.482(3) .
Cd1 N1 2.296(2) 2_655
Cd1 N1 2.296(2) .
Cd1 N2 2.324(2) 5_665
Cd1 N2 2.324(2) 6_566
Cd1 N9 2.460(2) 6_576
Cd1 N9 2.460(2) 5_675
Cd2 N4 2.307(2) .
Cd2 N4 2.307(2) 7_665
Cd2 N8 2.404(2) 4_645
Cd2 N8 2.404(2) 6_575
Cd2 N6 2.413(2) 7_665
Cd2 N6 2.413(2) .
N1 N2 1.348(3) .
N2 N3 1.305(3) .
N2 Cd1 2.324(2) 5_665
N3 N4 1.340(3) .
N5 N6 1.350(3) .
N6 N7 1.304(3) .
N7 N8 1.356(3) .
N8 Cd2 2.404(2) 4_655
N9 C2 1.488(3) 6_575
N9 Cd1 2.460(2) 5_675
