#------------------------------------------------------------------------------
#$Date: 2016-09-10 02:15:33 +0300 (Sat, 10 Sep 2016) $
#$Revision: 186344 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/59/7225980.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_7225980
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            'C6 H12 Cd2 N10 O5'
_chemical_formula_weight         529.06
_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
;
2016-04-12 deposited with the CCDC.
2016-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.7760(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6856(6)
_cell_length_b                   7.3274(4)
_cell_length_c                   18.8986(11)
_cell_measurement_reflns_used    7628
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.53
_cell_volume                     1423.98(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            11418
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    3.032
_exptl_absorpt_correction_T_max  0.6113
_exptl_absorpt_correction_T_min  0.5551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3544
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0181
_refine_ls_R_factor_gt           0.0164
_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)+(0.0150P)²+0.5193P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0369
_refine_ls_wR_factor_ref         0.0374
_reflns_number_gt                3337
_reflns_number_total             3544
_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      P2(1)/c
_cod_database_code               7225980
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
C1 C 0.81472(18) -0.1532(3) 0.27698(11) 0.0243(4) Uani 1 1 d . A .
C2 C 0.6999(2) -0.0503(3) 0.28547(13) 0.0368(6) Uani 1 1 d . . .
H2A H 0.6945 -0.0645 0.3356 0.044 Uiso 1 1 calc R . .
H2B H 0.6220 -0.1035 0.2532 0.044 Uiso 1 1 calc R . .
C3 C 0.7025(2) 0.1520(3) 0.26845(12) 0.0340(5) Uani 1 1 d . . .
H3A H 0.6404 0.2148 0.2889 0.041 Uiso 1 1 calc R . .
H3B H 0.7882 0.2000 0.2924 0.041 Uiso 1 1 calc R . .
C4 C 0.6515(2) 0.3899(3) 0.17730(14) 0.0349(5) Uani 1 1 d . . .
H4A H 0.7330 0.4527 0.1983 0.042 Uiso 1 1 calc R . .
H4B H 0.5894 0.4316 0.2028 0.042 Uiso 1 1 calc R . .
C5 C 0.6020(2) 0.4390(3) 0.09635(15) 0.0388(6) Uani 1 1 d . . .
H5A H 0.5394 0.3479 0.0717 0.047 Uiso 1 1 calc R . .
H5B H 0.5574 0.5555 0.0918 0.047 Uiso 1 1 calc R . .
C6 C 0.70794(19) 0.4508(3) 0.05880(12) 0.0265(4) Uani 1 1 d . . .
Cd1 Cd 1.076218(13) 0.192817(18) 0.046369(7) 0.01946(4) Uani 1 1 d . . .
Cd2 Cd 0.813576(12) 0.053384(18) 0.125447(7) 0.01743(4) Uani 1 1 d . . .
N1 N 0.84884(16) -0.1670(2) 0.21429(9) 0.0253(4) Uani 1 1 d . A .
N2 N 0.95945(16) -0.2652(3) 0.22992(9) 0.0274(4) Uani 1 1 d . . .
N3 N 0.98881(16) -0.3100(3) 0.29875(9) 0.0277(4) Uani 1 1 d . . .
N4 N 0.89950(16) -0.2423(3) 0.33050(9) 0.0255(4) Uani 1 1 d . . .
N5 N 0.67166(16) 0.1917(2) 0.18896(9) 0.0225(3) Uani 1 1 d . A .
H5 H 0.599(2) 0.145(3) 0.1685(13) 0.027 Uiso 1 1 d . . .
N6 N 0.72879(17) 0.5940(2) 0.02076(11) 0.0301(4) Uani 1 1 d . A .
N7 N 0.83621(16) 0.5525(2) 0.00023(10) 0.0248(3) Uani 1 1 d . . .
N8 N 0.87829(15) 0.3906(2) 0.02509(9) 0.0237(3) Uani 1 1 d . A .
N9 N 0.79749(16) 0.3237(2) 0.06177(10) 0.0259(4) Uani 1 1 d . A .
O1 O 0.95103(12) -0.05526(18) 0.06301(7) 0.0183(3) Uani 1 1 d . . .
H1O H 0.996(2) -0.111(3) 0.0887(13) 0.022 Uiso 1 1 d . . .
N10 N 1.34180(18) -0.0195(3) 0.10442(10) 0.0330(4) Uani 1 1 d U . .
O2A O 1.4290(10) -0.1434(14) 0.1102(6) 0.052(2) Uani 0.616(18) 1 d PU A 1
O3A O 1.3812(9) 0.1398(9) 0.1229(5) 0.0612(17) Uani 0.616(18) 1 d PU A 1
O4A O 1.2295(7) -0.0536(10) 0.0794(5) 0.0417(13) Uani 0.616(18) 1 d PU A 1
O2B O 1.4442(14) -0.087(2) 0.1266(8) 0.042(2) Uani 0.384(18) 1 d PU A 2
O3B O 1.3178(15) 0.1451(11) 0.0991(5) 0.048(2) Uani 0.384(18) 1 d PU A 2
O4B O 1.2372(13) -0.118(2) 0.0872(8) 0.061(3) Uani 0.384(18) 1 d PU A 2
O5 O 0.63115(14) -0.0680(2) 0.04456(9) 0.0282(3) Uani 1 1 d . A .
H1W H 0.650(3) -0.171(4) 0.0302(15) 0.042 Uiso 1 1 d . . .
H2W H 0.568(3) -0.078(4) 0.0579(15) 0.042 Uiso 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'
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
N4 C1 N1 110.11(17) . .
N4 C1 C2 125.33(18) . .
N1 C1 C2 124.56(17) . .
C1 C2 C3 114.15(18) . .
N5 C3 C2 113.29(19) . .
N5 C4 C5 112.35(19) . .
C6 C5 C4 113.00(18) . .
N6 C6 N9 110.70(17) . .
N6 C6 C5 124.38(18) . .
N9 C6 C5 124.84(18) . .
O1 Cd1 N4 165.09(6) 3_755 2_755
O1 Cd1 O1 80.71(5) 3_755 .
N4 Cd1 O1 86.34(5) 2_755 .
O1 Cd1 N7 88.67(5) 3_755 3_765
N4 Cd1 N7 105.33(6) 2_755 3_765
O1 Cd1 N7 165.32(5) . 3_765
O1 Cd1 O4A 79.1(2) 3_755 .
N4 Cd1 O4A 90.6(2) 2_755 .
O1 Cd1 O4A 75.78(19) . .
N7 Cd1 O4A 112.3(2) 3_765 .
O1 Cd1 N8 102.67(5) 3_755 .
N4 Cd1 N8 84.36(6) 2_755 .
O1 Cd1 N8 88.99(5) . .
N7 Cd1 N8 83.44(5) 3_765 .
O4A Cd1 N8 164.3(2) . .
O1 Cd1 O3B 99.44(18) 3_755 .
N4 Cd1 O3B 78.98(17) 2_755 .
O1 Cd1 O3B 113.68(19) . .
N7 Cd1 O3B 77.92(18) 3_765 .
O4A Cd1 O3B 40.7(2) . .
N8 Cd1 O3B 150.6(2) . .
O1 Cd2 N1 97.68(5) . .
O1 Cd2 N9 89.82(5) . .
N1 Cd2 N9 165.20(7) . .
O1 Cd2 O5 94.03(5) . .
N1 Cd2 O5 98.94(6) . .
N9 Cd2 O5 93.21(6) . .
O1 Cd2 N5 175.60(5) . .
N1 Cd2 N5 86.06(6) . .
N9 Cd2 N5 86.02(6) . .
O5 Cd2 N5 87.66(6) . .
O1 Cd2 N3 82.46(5) . 2_755
N1 Cd2 N3 85.10(6) . 2_755
N9 Cd2 N3 83.26(6) . 2_755
O5 Cd2 N3 175.00(6) . 2_755
N5 Cd2 N3 95.59(6) . 2_755
C1 N1 N2 106.33(15) . .
C1 N1 Cd2 124.63(13) . .
N2 N1 Cd2 119.89(12) . .
N3 N2 N1 108.31(15) . .
N2 N3 N4 110.22(15) . .
N2 N3 Cd2 129.27(13) . 2_745
N4 N3 Cd2 119.74(12) . 2_745
C1 N4 N3 105.02(16) . .
C1 N4 Cd1 136.92(13) . 2_745
N3 N4 Cd1 118.04(12) . 2_745
C3 N5 C4 109.18(17) . .
C3 N5 Cd2 115.42(12) . .
C4 N5 Cd2 115.29(12) . .
C6 N6 N7 105.11(16) . .
N8 N7 N6 109.79(15) . .
N8 N7 Cd1 135.80(12) . 3_765
N6 N7 Cd1 112.66(12) . 3_765
N7 N8 N9 108.11(15) . .
N7 N8 Cd1 140.75(12) . .
N9 N8 Cd1 109.88(11) . .
C6 N9 N8 106.29(16) . .
C6 N9 Cd2 125.28(13) . .
N8 N9 Cd2 128.29(12) . .
Cd1 O1 Cd2 134.20(6) 3_755 .
Cd1 O1 Cd1 99.29(5) 3_755 .
Cd2 O1 Cd1 105.89(5) . .
O4A N10 O2B 142.8(7) . .
O4A N10 O3B 90.5(6) . .
O2B N10 O3B 126.8(7) . .
O4A N10 O3A 122.0(4) . .
O2B N10 O3A 94.9(6) . .
O3B N10 O3A 32.9(4) . .
O4A N10 O2A 121.0(5) . .
O2B N10 O2A 23.6(7) . .
O3B N10 O2A 146.1(6) . .
O3A N10 O2A 116.9(4) . .
O4A N10 O4B 22.6(6) . .
O2B N10 O4B 120.7(8) . .
O3B N10 O4B 112.4(6) . .
O3A N10 O4B 142.1(6) . .
O2A N10 O4B 100.4(7) . .
N10 O4A Cd1 119.2(5) . .
N10 O3B Cd1 109.6(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N4 1.331(2) .
C1 N1 1.335(2) .
C1 C2 1.486(3) .
C2 C3 1.519(3) .
C3 N5 1.477(3) .
C4 N5 1.476(3) .
C4 C5 1.520(3) .
C5 C6 1.493(3) .
C6 N6 1.325(3) .
C6 N9 1.325(2) .
Cd1 O1 2.2465(13) 3_755
Cd1 N4 2.3196(16) 2_755
Cd1 O1 2.3284(13) .
Cd1 N7 2.3627(16) 3_765
Cd1 O4A 2.403(7) .
Cd1 N8 2.5047(16) .
Cd1 O3B 2.526(15) .
Cd2 O1 2.2640(12) .
Cd2 N1 2.2859(16) .
Cd2 N9 2.2995(16) .
Cd2 O5 2.3038(15) .
Cd2 N5 2.3994(16) .
Cd2 N3 2.4226(16) 2_755
N1 N2 1.346(2) .
N2 N3 1.295(2) .
N3 N4 1.352(2) .
N3 Cd2 2.4226(16) 2_745
N4 Cd1 2.3195(16) 2_745
N6 N7 1.343(2) .
N7 N8 1.309(2) .
N7 Cd1 2.3627(16) 3_765
N8 N9 1.339(2) .
O1 Cd1 2.2465(13) 3_755
N10 O4A 1.191(8) .
N10 O2B 1.171(15) .
N10 O3B 1.231(7) .
N10 O3A 1.258(5) .
N10 O2A 1.284(9) .
N10 O4B 1.297(14) .
