#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:04:24 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180528 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/97/7219748.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_7219748
loop_
_publ_author_name
'Ou, Yan-Jun'
'Ding, Yu-Jia'
'Hong, Xu-Jia'
'Wei, Qin'
'Zheng, Zhi-Peng'
'Long, Yuhua'
'Cai, Prof. Yue-Peng'
'Yao, Xiangdong'
_publ_section_title
;
 A series of temperature-dependent CdII-complexes containing an important
 family of N-rich heterocycles from in situ conversion of pyridine-type
 Schiff base
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA16198J
_journal_year                    2015
_chemical_formula_sum            'C26 H30 Cd2 Cl4 N6 O2'
_chemical_formula_weight         825.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-08-30 deposited with the CCDC.
2015-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                100.021(2)
_cell_angle_beta                 102.220(2)
_cell_angle_gamma                112.091(2)
_cell_formula_units_Z            1
_cell_length_a                   7.3515(10)
_cell_length_b                   9.4349(12)
_cell_length_c                   12.6530(16)
_cell_measurement_reflns_used    1461
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.47
_cell_measurement_theta_min      3.03
_cell_volume                     762.96(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0186
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3725
_diffrn_reflns_theta_full        24.47
_diffrn_reflns_theta_max         24.47
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    1.779
_exptl_absorpt_correction_T_max  0.8149
_exptl_absorpt_correction_T_min  0.6956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.102
_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     188
_refine_ls_number_reflns         2499
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0624P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1058
_reflns_number_gt                2118
_reflns_number_total             2499
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra16198j2.cif
_cod_data_source_block           o
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 3086 2015-02-26 13:12:21Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7219748
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Cd1 Cd 0.55219(2) 0.637708(19) 0.268459(13) 0.04083(6) Uani 1 1 d .
Cl1 Cl 0.82596(10) 0.54531(8) 0.28502(6) 0.0584(2) Uani 1 1 d .
Cl2 Cl 0.61129(12) 0.85176(8) 0.17820(6) 0.0618(2) Uani 1 1 d .
O1 O 0.5252(11) 0.8020(6) 0.9006(3) 0.289(4) Uani 1 1 d D
H1A H 0.577(3) 0.8709(10) 0.8669(6) 0.433 Uiso 1 1 d D
H1B H 0.584(4) 0.830(3) 0.9715(5) 0.433 Uiso 1 1 d D
N1 N 0.6239(3) 0.7918(2) 0.45484(15) 0.0367(6) Uani 1 1 d .
N2 N 0.3412(3) 0.4855(2) 0.35955(14) 0.0329(5) Uani 1 1 d .
H2A H 0.2888 0.5581 0.3620 0.039 Uiso 1 1 d R
N3 N 0.2458(3) 0.4427(2) 0.13809(16) 0.0449(7) Uani 1 1 d .
C5 C 0.5300(3) 0.7169(2) 0.52270(18) 0.0347(7) Uani 1 1 d .
C4 C 0.5382(4) 0.8010(3) 0.6258(2) 0.0429(8) Uani 1 1 d .
H4 H 0.4682 0.7476 0.6704 0.051 Uiso 1 1 calc R
C3 C 0.6496(4) 0.9636(3) 0.6624(2) 0.0520(9) Uani 1 1 d .
H3 H 0.6567 1.0210 0.7320 0.062 Uiso 1 1 calc R
C1 C 0.7332(4) 0.9523(3) 0.4917(2) 0.0448(8) Uani 1 1 d .
H1 H 0.7985 1.0044 0.4450 0.054 Uiso 1 1 calc R
C2 C 0.7516(4) 1.0407(3) 0.5940(2) 0.0554(9) Uani 1 1 d .
H2 H 0.8308 1.1504 0.6175 0.066 Uiso 1 1 calc R
C6 C 0.4215(3) 0.5362(2) 0.48230(18) 0.0343(7) Uani 1 1 d .
H6 H 0.3083 0.4971 0.5146 0.041 Uiso 1 1 calc R
C7 C 0.1656(3) 0.3717(3) 0.30324(19) 0.0354(7) Uani 1 1 d .
C9 C 0.1131(3) 0.3372(3) 0.17747(19) 0.0372(7) Uani 1 1 d .
C8 C 0.0125(4) 0.2679(3) 0.3500(2) 0.0472(8) Uani 1 1 d .
H8A H 0.0621 0.3039 0.4308 0.071 Uiso 1 1 calc R
H8B H -0.0062 0.1599 0.3251 0.071 Uiso 1 1 calc R
H8C H -0.1166 0.2733 0.3242 0.071 Uiso 1 1 calc R
C10 C -0.0583(4) 0.2080(3) 0.1070(2) 0.0573(10) Uani 1 1 d .
H10 H -0.1476 0.1375 0.1359 0.069 Uiso 1 1 calc R
C11 C -0.0979(5) 0.1828(4) -0.0097(2) 0.0752(13) Uani 1 1 d .
H11 H -0.2117 0.0939 -0.0594 0.090 Uiso 1 1 calc R
C12 C 0.0341(5) 0.2915(4) -0.0492(2) 0.0732(13) Uani 1 1 d .
H12 H 0.0098 0.2794 -0.1262 0.088 Uiso 1 1 calc R
C13 C 0.2021(4) 0.4180(4) 0.0270(2) 0.0618(10) Uani 1 1 d .
H13 H 0.2913 0.4912 -0.0003 0.074 Uiso 1 1 calc R
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'
Cd Cd -0.8075 1.2024 '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'
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'
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 N2 69.46(7) . .
N3 Cd1 N1 131.53(7) . .
N2 Cd1 N1 70.13(6) . .
N3 Cd1 Cl2 99.93(6) . .
N2 Cd1 Cl2 144.88(6) . .
N1 Cd1 Cl2 97.89(5) . .
N3 Cd1 Cl1 110.41(6) . .
N2 Cd1 Cl1 102.50(6) . .
N1 Cd1 Cl1 103.46(5) . .
Cl2 Cd1 Cl1 112.48(3) . .
H1A O1 H1B 114.7(16) . .
C5 N1 C1 118.3(2) . .
C5 N1 Cd1 117.39(12) . .
C1 N1 Cd1 123.80(17) . .
C7 N2 C6 124.3(2) . .
C7 N2 Cd1 120.60(16) . .
C6 N2 Cd1 115.05(12) . .
C7 N2 H2A 92.1 . .
C6 N2 H2A 89.9 . .
Cd1 N2 H2A 85.0 . .
C13 N3 C9 117.76(19) . .
C13 N3 Cd1 124.38(17) . .
C9 N3 Cd1 117.49(14) . .
N1 C5 C4 121.2(2) . .
N1 C5 C6 116.9(2) . .
C4 C5 C6 121.9(2) . .
C3 C4 C5 120.0(2) . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
C4 C3 C2 118.9(3) . .
C4 C3 H3 120.5 . .
C2 C3 H3 120.5 . .
N1 C1 C2 123.0(3) . .
N1 C1 H1 118.5 . .
C2 C1 H1 118.5 . .
C1 C2 C3 118.6(2) . .
C1 C2 H2 120.7 . .
C3 C2 H2 120.7 . .
N2 C6 C5 109.20(19) . .
N2 C6 C6 107.9(2) . 2_666
C5 C6 C6 110.12(19) . 2_666
N2 C6 H6 109.9 . .
C5 C6 H6 109.9 . .
C6 C6 H6 109.9 2_666 .
N2 C7 C8 126.5(2) . .
N2 C7 C9 115.9(2) . .
C8 C7 C9 117.56(16) . .
N2 C7 H2A 34.6 . .
C8 C7 H2A 120.7 . .
C9 C7 H2A 110.7 . .
N3 C9 C10 122.0(2) . .
N3 C9 C7 115.99(16) . .
C10 C9 C7 122.0(2) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C9 C10 C11 119.1(3) . .
C9 C10 H10 120.5 . .
C11 C10 H10 120.5 . .
C12 C11 C10 118.8(2) . .
C12 C11 H11 120.6 . .
C10 C11 H11 120.6 . .
C13 C12 C11 118.4(3) . .
C13 C12 H12 120.8 . .
C11 C12 H12 120.8 . .
N3 C13 C12 123.9(3) . .
N3 C13 H13 118.1 . .
C12 C13 H13 118.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N3 2.3310(16) .
Cd1 N2 2.3356(19) .
Cd1 N1 2.3785(19) .
Cd1 Cl2 2.4340(8) .
Cd1 Cl1 2.4615(9) .
O1 H1A 0.853(8) .
O1 H1B 0.853(7) .
N1 C5 1.345(3) .
N1 C1 1.355(3) .
N2 C7 1.276(2) .
N2 C6 1.460(3) .
N2 H2A 0.9032 .
N3 C13 1.331(3) .
N3 C9 1.356(3) .
C5 C4 1.380(3) .
C5 C6 1.518(3) .
C4 C3 1.373(3) .
C4 H4 0.9300 .
C3 C2 1.387(4) .
C3 H3 0.9300 .
C1 C2 1.362(4) .
C1 H1 0.9300 .
C2 H2 0.9300 .
C6 C6 1.574(5) 2_666
C6 H6 0.9800 .
C7 C8 1.494(3) .
C7 C9 1.501(3) .
C7 H2A 1.5898 .
C9 C10 1.364(3) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C10 C11 1.401(4) .
C10 H10 0.9300 .
C11 C12 1.371(5) .
C11 H11 0.9300 .
C12 C13 1.366(3) .
C12 H12 0.9300 .
C13 H13 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1B Cl2 0.853(7) 2.546(9) 3.350(4) 157(3) 1_556
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
N3 Cd1 N1 C5 41.5(2) .
N2 Cd1 N1 C5 6.44(17) .
Cl2 Cd1 N1 C5 152.33(17) .
Cl1 Cd1 N1 C5 -92.20(17) .
N3 Cd1 N1 C1 -130.4(2) .
N2 Cd1 N1 C1 -165.5(2) .
Cl2 Cd1 N1 C1 -19.6(2) .
Cl1 Cd1 N1 C1 95.9(2) .
N3 Cd1 N2 C7 0.1(2) .
N1 Cd1 N2 C7 152.7(2) .
Cl2 Cd1 N2 C7 77.8(2) .
Cl1 Cd1 N2 C7 -107.3(2) .
N3 Cd1 N2 C6 -176.99(19) .
N1 Cd1 N2 C6 -24.34(16) .
Cl2 Cd1 N2 C6 -99.27(17) .
Cl1 Cd1 N2 C6 75.65(17) .
N2 Cd1 N3 C13 -177.4(3) .
N1 Cd1 N3 C13 147.4(2) .
Cl2 Cd1 N3 C13 37.4(3) .
Cl1 Cd1 N3 C13 -81.2(3) .
N2 Cd1 N3 C9 -4.55(19) .
N1 Cd1 N3 C9 -39.8(2) .
Cl2 Cd1 N3 C9 -149.75(19) .
Cl1 Cd1 N3 C9 91.6(2) .
C1 N1 C5 C4 2.1(4) .
Cd1 N1 C5 C4 -170.26(19) .
C1 N1 C5 C6 -175.8(2) .
Cd1 N1 C5 C6 11.8(3) .
N1 C5 C4 C3 -2.3(4) .
C6 C5 C4 C3 175.6(2) .
C5 C4 C3 C2 0.4(4) .
C5 N1 C1 C2 -0.1(4) .
Cd1 N1 C1 C2 171.8(2) .
N1 C1 C2 C3 -1.7(4) .
C4 C3 C2 C1 1.5(4) .
C7 N2 C6 C5 -139.4(2) .
Cd1 N2 C6 C5 37.5(2) .
C7 N2 C6 C6 100.9(3) 2_666
Cd1 N2 C6 C6 -82.2(2) 2_666
N1 C5 C6 N2 -32.1(3) .
C4 C5 C6 N2 149.9(2) .
N1 C5 C6 C6 86.2(3) 2_666
C4 C5 C6 C6 -91.8(3) 2_666
C6 N2 C7 C8 -1.3(4) .
Cd1 N2 C7 C8 -178.1(2) .
C6 N2 C7 C9 -179.3(2) .
Cd1 N2 C7 C9 3.9(3) .
C13 N3 C9 C10 1.1(4) .
Cd1 N3 C9 C10 -172.2(2) .
C13 N3 C9 C7 -178.6(3) .
Cd1 N3 C9 C7 8.1(3) .
N2 C7 C9 N3 -7.9(4) .
C8 C7 C9 N3 173.9(2) .
N2 C7 C9 C10 172.4(3) .
C8 C7 C9 C10 -5.8(4) .
N3 C9 C10 C11 0.4(5) .
C7 C9 C10 C11 -179.9(3) .
C9 C10 C11 C12 -1.8(6) .
C10 C11 C12 C13 1.7(6) .
C9 N3 C13 C12 -1.2(5) .
Cd1 N3 C13 C12 171.6(3) .
C11 C12 C13 N3 -0.2(6) .
