#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:09:08 +0100 (Sat, 26 Mar 2016) $
#$Revision: 180492 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/21/61/7216192.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_7216192
loop_
_publ_author_name
'Yue, Yan-Feng'
'Gao, En-Qing'
'Bai, Shi-Qiang'
'He, Zheng'
'Yan, Chun-Hua'
_publ_section_title
;
 High-dimensional azido-bridged cadmium(ii) polymeric complexes with
 bis(bidentate) diazine ligands
;
_journal_issue                   89
_journal_name_full               CrystEngComm
_journal_page_first              549
_journal_paper_doi               10.1039/b415732j
_journal_volume                  6
_journal_year                    2004
_chemical_formula_sum            'C12 H12 Cd2 N18'
_chemical_formula_weight         633.20
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 116.9472(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9875(3)
_cell_length_b                   12.8242(3)
_cell_length_c                   13.6191(3)
_cell_measurement_reflns_used    12256
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.52
_cell_volume                     2022.04(9)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD (Nonius B. V., 1998)'
_computing_data_reduction
'HKL Denzo (Otwinowski & Minor, 1997) & maXus (Mackay et al., 1998)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.76
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'NONIUS KappaCCD Diffractometer'
_diffrn_measurement_method       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  0.0705
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22313
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    2.148
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.787
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Blessing, 1995, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.080
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       0.00208(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.281
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2318
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.281
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0377
_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)+(0.0116P)²+10.8147P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0828
_reflns_number_gt                1734
_reflns_number_total             2318
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b415732j.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2022.03(8)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7216192
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.07704(3) 0.44672(3) 0.42104(3) 0.03644(17) Uani 1 1 d . . .
C1' C 0.354(3) 0.491(2) 0.553(3) 0.048(7) Uani 0.50 1 d P A 2
H11A H 0.3504 0.4334 0.5935 0.058 Uiso 0.50 1 calc PR A 2
C1 C 0.352(4) 0.5269(18) 0.551(4) 0.044(7) Uani 0.50 1 d P A 1
H12A H 0.3643 0.4681 0.5949 0.053 Uiso 0.50 1 calc PR A 1
C2' C 0.4552(19) 0.5417(19) 0.578(2) 0.075(7) Uani 0.50 1 d P A 2
H22A H 0.5226 0.5184 0.6376 0.090 Uiso 0.50 1 calc PR A 2
C2 C 0.4390(19) 0.5969(19) 0.5887(19) 0.064(5) Uani 0.50 1 d P A 1
H21A H 0.5060 0.5840 0.6533 0.077 Uiso 0.50 1 calc PR A 1
C3 C 0.4604(14) 0.6244(19) 0.5203(18) 0.076(6) Uani 0.50 1 d P A 2
H3A H 0.5299 0.6589 0.5396 0.091 Uiso 0.50 1 calc PR A 2
C4' C 0.3603(19) 0.6571(15) 0.431(2) 0.057(5) Uani 0.50 1 d P A 2
H42A H 0.3651 0.7105 0.3872 0.068 Uiso 0.50 1 calc PR A 2
C4 C 0.3311(17) 0.6968(15) 0.4373(17) 0.052(5) Uani 0.50 1 d P A 1
H41A H 0.3165 0.7571 0.3951 0.063 Uiso 0.50 1 calc PR A 1
C5 C 0.2517(6) 0.6135(5) 0.4040(5) 0.0499(15) Uani 1 1 d . . .
C6 C 0.1407(6) 0.6324(4) 0.3022(5) 0.0465(15) Uani 1 1 d . A .
C7 C 0.1416(6) 0.6939(5) 0.2157(5) 0.075(2) Uani 0.50 1 d P A 1
N1 N 0.2549(4) 0.5296(4) 0.4634(4) 0.0442(12) Uani 1 1 d . A .
N2 N 0.0503(4) 0.5888(4) 0.3005(3) 0.0404(11) Uani 1 1 d . . .
N3 N -0.0998(4) 0.4569(4) 0.4178(4) 0.0485(12) Uani 1 1 d . . .
N4 N -0.1870(4) 0.4474(4) 0.3344(4) 0.0492(12) Uani 1 1 d . A .
N5 N -0.2716(5) 0.4365(6) 0.2558(5) 0.087(2) Uani 1 1 d . . .
N6 N 0.0000 0.3591(5) 0.2500 0.0457(17) Uani 1 2 d S . .
N7 N 0.016(3) 0.2651(16) 0.249(3) 0.037(7) Uiso 0.32(3) 1 d P . 1
N7' N -0.038(5) 0.280(4) 0.254(5) 0.055(16) Uiso 0.18(3) 1 d P . 2
N8 N 0.023(2) 0.1748(13) 0.249(2) 0.057(7) Uiso 0.32(3) 1 d P . 1
N8' N -0.076(4) 0.192(3) 0.257(2) 0.047(12) Uiso 0.18(3) 1 d P . 2
N9 N 0.1759(5) 0.2984(5) 0.5050(5) 0.0624(16) Uani 1 1 d . . .
N10 N 0.2500 0.2500 0.5000 0.0472(17) Uani 1 2 d S . .
N11 N 0.4278(11) 0.6864(12) 0.5315(12) 0.067(4) Uani 0.50 1 d P A 1
N12 N 0.1416(6) 0.6939(5) 0.2157(5) 0.075(2) Uani 0.50 1 d P A 2
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'
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
N3 Cd1 N9 112.9(2) . .
N3 Cd1 N6 92.02(12) . .
N9 Cd1 N6 89.3(2) . .
N3 Cd1 N1 147.45(18) . .
N9 Cd1 N1 89.25(19) . .
N6 Cd1 N1 112.64(12) . .
N3 Cd1 N2 96.43(18) . .
N9 Cd1 N2 149.07(19) . .
N6 Cd1 N2 79.60(18) . .
N1 Cd1 N2 69.14(16) . .
N3 Cd1 N3 72.31(18) . 5_566
N9 Cd1 N3 99.3(2) . 5_566
N6 Cd1 N3 164.07(11) . 5_566
N1 Cd1 N3 81.08(16) . 5_566
N2 Cd1 N3 98.91(17) . 5_566
C2' C1' N1 116(3) . .
N1 C1 C2 129(2) . .
C3 C2' C1' 122(2) . .
C1 C2 N11 119(2) . .
C2' C3 C4' 118.6(19) . .
C3 C4' C5 123(2) . .
N11 C4 C5 117.8(17) . .
N1 C5 C4' 114.2(11) . .
N1 C5 C4 126.7(10) . .
C4' C5 C4 27.3(8) . .
N1 C5 C6 116.3(5) . .
C4' C5 C6 127.6(11) . .
C4 C5 C6 115.6(10) . .
N2 C6 C7 125.0(6) . .
N2 C6 C5 115.6(5) . .
C7 C6 C5 119.4(6) . .
C1 N1 C5 109.4(14) . .
C1 N1 C1' 19(2) . .
C5 N1 C1' 125.4(16) . .
C1 N1 Cd1 130.8(17) . .
C5 N1 Cd1 117.1(4) . .
C1' N1 Cd1 117.4(16) . .
C6 N2 N2 116.9(5) . 2
C6 N2 Cd1 118.2(4) . .
N2 N2 Cd1 117.3(3) 2 .
N4 N3 Cd1 121.8(4) . .
N4 N3 Cd1 126.1(4) . 5_566
Cd1 N3 Cd1 107.69(18) . 5_566
N5 N4 N3 178.3(7) . .
N7' N6 N7' 54(5) . 2
N7' N6 N7 38(3) . .
N7' N6 N7 17(3) 2 .
N7' N6 N7 17(3) . 2
N7' N6 N7 38(3) 2 2
N7 N6 N7 21(4) . 2
N7' N6 Cd1 112(3) . .
N7' N6 Cd1 118(3) 2 .
N7 N6 Cd1 118.9(19) . .
N7 N6 Cd1 116.9(19) 2 .
N7' N6 Cd1 118(3) . 2
N7' N6 Cd1 112(3) 2 2
N7 N6 Cd1 116.9(19) . 2
N7 N6 Cd1 118.9(19) 2 2
Cd1 N6 Cd1 123.2(3) . 2
N7 N7 N8 94(2) 2 .
N7 N7 N6 79.6(18) 2 .
N8 N7 N6 173(4) . .
N7 N7 N8 66(2) 2 2
N8 N7 N8 28(3) . 2
N6 N7 N8 145(4) . 2
N7' N7' N6 63(3) 2 .
N7' N7' N8' 114(3) 2 .
N6 N7' N8' 177(5) . .
N8 N8 N7 86(2) 2 .
N8 N8 N7 66(2) 2 2
N7 N8 N7 20(4) . 2
N10 N9 Cd1 134.4(4) . .
N9 N10 N9 180.0(6) . 7_556
C4 N11 C2 116.5(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N3 2.280(5) .
Cd1 N9 2.290(5) .
Cd1 N6 2.362(3) .
Cd1 N1 2.365(5) .
Cd1 N2 2.370(4) .
Cd1 N3 2.418(5) 5_566
C1' C2' 1.37(5) .
C1' N1 1.40(3) .
C1 N1 1.29(4) .
C1 C2 1.35(5) .
C2' C3 1.34(4) .
C2 N11 1.36(3) .
C3 C4' 1.38(3) .
C4' C5 1.40(2) .
C4 N11 1.33(2) .
C4 C5 1.41(2) .
C5 N1 1.335(8) .
C5 C6 1.499(8) .
C6 N2 1.292(7) .
C6 C7 1.422(8) .
N2 N2 1.403(8) 2
N3 N4 1.192(6) .
N3 Cd1 2.418(5) 5_566
N4 N5 1.143(7) .
N6 N7' 1.14(5) .
N6 N7' 1.14(5) 2
N6 N7 1.22(2) .
N6 N7 1.22(2) 2
N6 Cd1 2.362(3) 2
N7 N7 0.44(8) 2
N7 N8 1.16(2) .
N7 N8 1.27(3) 2
N7' N7' 1.04(11) 2
N7' N8' 1.24(6) .
N8 N8 0.60(6) 2
N8 N7 1.27(3) 2
N9 N10 1.174(6) .
N10 N9 1.174(6) 7_556
