#------------------------------------------------------------------------------
#$Date: 2016-09-10 02:15:33 +0300 (Sat, 10 Sep 2016) $
#$Revision: 186344 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/59/7225976.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_7225976
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 H22 Cd2 N18 O6'
_chemical_formula_weight         691.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.571(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.7937(6)
_cell_length_b                   14.2172(12)
_cell_length_c                   10.3075(8)
_cell_measurement_reflns_used    5231
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.58
_cell_measurement_theta_min      2.47
_cell_volume                     1122.73(16)
_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  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  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9025
_diffrn_reflns_theta_full        28.63
_diffrn_reflns_theta_max         28.63
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    1.962
_exptl_absorpt_correction_T_max  0.7190
_exptl_absorpt_correction_T_min  0.6721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.045
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.037
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         2869
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0243
_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)+(0.0343P)²+0.6963P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0605
_refine_ls_wR_factor_ref         0.0629
_reflns_number_gt                2554
_reflns_number_total             2869
_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)/n
_cod_database_code               7225976
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
C1 C -0.0732(3) 0.64862(17) 0.1985(2) 0.0278(5) Uani 1 1 d .
C2 C 0.0606(3) 0.6844(2) 0.3107(3) 0.0398(6) Uani 1 1 d .
H2A H 0.1074 0.7438 0.2864 0.048 Uiso 1 1 calc R
H2B H 0.0068 0.6951 0.3872 0.048 Uiso 1 1 calc R
C3 C 0.3709(3) 0.6577(2) 0.4045(3) 0.0389(6) Uani 1 1 d .
H3A H 0.3725 0.6688 0.4976 0.047 Uiso 1 1 calc R
H3B H 0.3862 0.7176 0.3631 0.047 Uiso 1 1 calc R
C4 C 0.5161(3) 0.59265(19) 0.3885(2) 0.0314(5) Uani 1 1 d .
Cd1 Cd 0.23879(2) 0.517388(13) 0.156892(15) 0.02649(7) Uani 1 1 d .
H1N H 0.159(5) 0.574(3) 0.408(4) 0.075(13) Uiso 1 1 d .
N1 N -0.0450(2) 0.58057(15) 0.11665(19) 0.0278(4) Uani 1 1 d .
N2 N -0.1960(2) 0.57343(15) 0.02953(19) 0.0292(4) Uani 1 1 d .
N3 N -0.3083(3) 0.63514(16) 0.0581(2) 0.0310(4) Uani 1 1 d .
N4 N -0.2339(3) 0.68387(16) 0.1651(2) 0.0314(4) Uani 1 1 d .
N5 N 0.2015(3) 0.61571(17) 0.3431(2) 0.0366(5) Uani 1 1 d .
N6 N 0.6714(3) 0.59046(18) 0.4678(2) 0.0389(5) Uani 1 1 d .
N7 N 0.7614(3) 0.5233(2) 0.4161(3) 0.0474(6) Uani 1 1 d .
N8 N 0.6620(3) 0.48670(18) 0.3120(3) 0.0414(5) Uani 1 1 d .
N9 N 0.5055(3) 0.52991(15) 0.2920(2) 0.0307(4) Uani 1 1 d .
O1 O 0.1890(3) 0.38229(15) 0.26764(19) 0.0394(4) Uani 1 1 d D
H1W H 0.084(3) 0.373(3) 0.252(4) 0.059 Uiso 1 1 d D
H2W H 0.220(5) 0.387(3) 0.3490(19) 0.059 Uiso 1 1 d D
O2 O 0.3219(3) 0.64849(17) 0.0482(2) 0.0450(5) Uani 1 1 d D
H3W H 0.274(5) 0.650(3) -0.030(2) 0.067 Uiso 1 1 d D
H4W H 0.427(3) 0.643(3) 0.041(4) 0.067 Uiso 1 1 d D
O3 O 0.1574(3) 0.65900(16) 0.7892(2) 0.0426(5) Uani 1 1 d D
H5W H 0.179(5) 0.706(2) 0.746(3) 0.064 Uiso 1 1 d D
H6W H 0.212(5) 0.617(2) 0.754(4) 0.064 Uiso 1 1 d 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
N1 C1 N4 111.5(2) . .
N1 C1 C2 124.4(2) . .
N4 C1 C2 124.0(2) . .
N5 C2 C1 109.7(2) . .
N5 C3 C4 109.7(2) . .
N9 C4 N6 111.7(2) . .
N9 C4 C3 123.7(2) . .
N6 C4 C3 124.7(2) . .
N9 Cd1 N2 122.11(7) . 3_565
N9 Cd1 O1 88.85(7) . .
N2 Cd1 O1 86.20(7) 3_565 .
N9 Cd1 O2 85.91(7) . .
N2 Cd1 O2 93.34(8) 3_565 .
O1 Cd1 O2 173.50(7) . .
N9 Cd1 N1 142.92(7) . .
N2 Cd1 N1 94.58(7) 3_565 .
O1 Cd1 N1 99.65(7) . .
O2 Cd1 N1 86.85(7) . .
N9 Cd1 N5 72.65(8) . .
N2 Cd1 N5 165.00(7) 3_565 .
O1 Cd1 N5 91.88(8) . .
O2 Cd1 N5 90.21(9) . .
N1 Cd1 N5 71.06(7) . .
C1 N1 N2 104.61(19) . .
C1 N1 Cd1 115.21(14) . .
N2 N1 Cd1 140.09(15) . .
N3 N2 N1 109.73(19) . .
N3 N2 Cd1 124.48(15) . 3_565
N1 N2 Cd1 125.27(15) . 3_565
N2 N3 N4 108.98(18) . .
C1 N4 N3 105.17(19) . .
C2 N5 C3 113.7(2) . .
C2 N5 Cd1 113.40(15) . .
C3 N5 Cd1 110.03(17) . .
C4 N6 N7 104.7(2) . .
N8 N7 N6 109.4(2) . .
N7 N8 N9 109.1(2) . .
C4 N9 N8 105.2(2) . .
C4 N9 Cd1 115.68(16) . .
N8 N9 Cd1 138.93(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.328(3) .
C1 N4 1.335(3) .
C1 C2 1.497(3) .
C2 N5 1.462(3) .
C3 N5 1.481(3) .
C3 C4 1.494(4) .
C4 N9 1.327(3) .
C4 N6 1.330(3) .
Cd1 N9 2.2871(19) .
Cd1 N2 2.288(2) 3_565
Cd1 O1 2.303(2) .
Cd1 O2 2.327(2) .
Cd1 N1 2.3523(19) .
Cd1 N5 2.434(2) .
N1 N2 1.347(3) .
N2 N3 1.311(3) .
N2 Cd1 2.288(2) 3_565
N3 N4 1.341(3) .
N6 N7 1.351(4) .
N7 N8 1.310(4) .
N8 N9 1.348(3) .
