#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:04:24 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180528 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/97/7219742.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_7219742
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            'C24 H18 Cd2 Cl4 N6 O'
_chemical_formula_weight         773.04
_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
;
2014-10-18 deposited with the CCDC.
2015-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 125.5010(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.685(3)
_cell_length_b                   12.3021(16)
_cell_length_c                   13.7360(18)
_cell_measurement_reflns_used    2424
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.91
_cell_measurement_theta_min      2.42
_cell_volume                     2845.6(7)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7263
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    1.899
_exptl_absorpt_correction_T_max  0.8042
_exptl_absorpt_correction_T_min  0.6692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.015
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         2584
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0515P)²+8.8762P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1082
_reflns_number_gt                2113
_reflns_number_total             2584
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra16198j2.cif
_cod_data_source_block           c
_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 3086 2015-02-26 13:12:21Z robertas 
;
_cod_original_cell_volume        2845.6(6)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7219742
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
Cd1 Cd 0.076467(9) 0.282981(14) 0.192053(15) 0.04848(6) Uani 1 1 d .
C2 C 0.13856(15) -0.0578(2) 0.1417(2) 0.0635(9) Uani 1 1 d .
H2 H 0.1153 -0.1057 0.0775 0.076 Uiso 1 1 calc R
C1 C 0.10023(15) 0.0355(2) 0.1358(2) 0.0622(10) Uani 1 1 d .
H1 H 0.0514 0.0509 0.0647 0.075 Uiso 1 1 calc R
C3 C 0.21142(13) -0.0784(2) 0.24358(19) 0.0529(7) Uani 1 1 d .
H3 H 0.2390 -0.1406 0.2494 0.063 Uiso 1 1 calc R
C4 C 0.24447(11) -0.00682(18) 0.33879(17) 0.0415(6) Uani 1 1 d .
H4 H 0.2950 -0.0185 0.4082 0.050 Uiso 1 1 calc R
C5 C 0.20011(11) 0.08279(17) 0.32760(16) 0.0365(6) Uani 1 1 d .
C6 C 0.22839(10) 0.16556(17) 0.42305(16) 0.0328(5) Uani 1 1 d .
C7 C 0.22664(10) 0.35239(16) 0.45375(16) 0.0326(5) Uani 1 1 d .
C8 C 0.19734(11) 0.45868(17) 0.38939(16) 0.0371(6) Uani 1 1 d .
C9 C 0.24163(13) 0.55322(19) 0.43026(18) 0.0484(7) Uani 1 1 d .
H9 H 0.2916 0.5544 0.5028 0.058 Uiso 1 1 calc R
C10 C 0.13653(18) 0.6421(2) 0.2551(2) 0.0731(11) Uani 1 1 d .
H10 H 0.1141 0.7045 0.2090 0.088 Uiso 1 1 calc R
C11 C 0.21027(16) 0.6457(2) 0.3613(2) 0.0658(9) Uani 1 1 d .
H11 H 0.2391 0.7102 0.3868 0.079 Uiso 1 1 calc R
C12 C 0.09585(15) 0.5448(2) 0.2172(2) 0.0633(10) Uani 1 1 d .
H12 H 0.0461 0.5424 0.1443 0.076 Uiso 1 1 calc R
N1 N 0.12871(10) 0.10482(16) 0.22534(16) 0.0456(6) Uani 1 1 d .
N3 N 0.12591(10) 0.45292(15) 0.28263(15) 0.0450(6) Uani 1 1 d .
N2 N 0.20628(8) 0.26711(14) 0.38097(14) 0.0336(5) Uani 1 1 d .
Cl1 Cl 0.09120(4) 0.31289(7) 0.02585(6) 0.0731(3) Uani 1 1 d .
Cl2 Cl -0.06613(4) 0.26441(8) 0.08864(7) 0.0929(3) Uani 1 1 d .
O1 O 0.0000 0.8896(6) 0.2500 0.413(3) Uani 1 2 d SD
H1A H 0.0408(8) 0.890(11) 0.3220(7) 0.619 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'
Cl Cl 0.1484 0.1585 '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 N1 135.57(5) . .
N3 Cd1 N2 68.48(6) . .
N1 Cd1 N2 67.76(6) . .
N3 Cd1 Cl2 113.69(5) . .
N1 Cd1 Cl2 106.79(5) . .
N2 Cd1 Cl2 146.23(6) . .
N3 Cd1 Cl1 96.12(6) . .
N1 Cd1 Cl1 91.64(6) . .
N2 Cd1 Cl1 110.03(5) . .
Cl2 Cd1 Cl1 103.32(3) . .
C3 C2 C1 118.4(2) . .
C3 C2 H2 120.8 . .
C1 C2 H2 120.8 . .
N1 C1 C2 123.8(2) . .
N1 C1 H1 118.1 . .
C2 C1 H1 118.1 . .
C2 C3 C4 119.9(2) . .
C2 C3 H3 120.1 . .
C4 C3 H3 120.1 . .
C3 C4 C5 118.04(16) . .
C3 C4 H4 121.0 . .
C5 C4 H4 121.0 . .
N1 C5 C4 122.00(19) . .
N1 C5 C6 114.41(18) . .
C4 C5 C6 123.49(15) . .
N2 C6 C7 119.36(18) . 7_556
N2 C6 C5 113.42(16) . .
C7 C6 C5 127.22(18) 7_556 .
N2 C7 C6 118.74(18) . 7_556
N2 C7 C8 113.61(16) . .
C6 C7 C8 127.65(18) 7_556 .
N3 C8 C9 122.32(19) . .
N3 C8 C7 114.11(17) . .
C9 C8 C7 123.38(15) . .
C11 C9 C8 118.62(18) . .
C11 C9 H9 120.7 . .
C8 C9 H9 120.7 . .
C11 C10 C12 119.2(2) . .
C11 C10 H10 120.4 . .
C12 C10 H10 120.4 . .
C10 C11 C9 119.6(2) . .
C10 C11 H11 120.2 . .
C9 C11 H11 120.2 . .
N3 C12 C10 122.1(2) . .
N3 C12 H12 119.0 . .
C10 C12 H12 119.0 . .
C1 N1 C5 117.8(2) . .
C1 N1 Cd1 120.72(14) . .
C5 N1 Cd1 119.22(14) . .
C8 N3 C12 118.02(19) . .
C8 N3 Cd1 119.25(14) . .
C12 N3 Cd1 120.22(14) . .
C7 N2 C6 121.90(16) . .
C7 N2 Cd1 114.13(11) . .
C6 N2 Cd1 115.13(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N3 2.3424(18) .
Cd1 N1 2.3679(19) .
Cd1 N2 2.4268(13) .
Cd1 Cl2 2.4298(8) .
Cd1 Cl1 2.4995(10) .
C2 C3 1.358(3) .
C2 C1 1.370(4) .
C2 H2 0.9300 .
C1 N1 1.321(3) .
C1 H1 0.9300 .
C3 C4 1.384(3) .
C3 H3 0.9300 .
C4 C5 1.385(3) .
C4 H4 0.9300 .
C5 N1 1.348(2) .
C5 C6 1.486(3) .
C6 N2 1.340(3) .
C6 C7 1.396(3) 7_556
C7 N2 1.337(3) .
C7 C6 1.396(3) 7_556
C7 C8 1.495(3) .
C8 N3 1.350(2) .
C8 C9 1.382(3) .
C9 C11 1.378(3) .
C9 H9 0.9300 .
C10 C11 1.368(3) .
C10 C12 1.379(4) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 N3 1.350(3) .
C12 H12 0.9300 .
O1 H1A 0.849(7) .
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_1
_geom_torsion_site_symmetry_4
C3 C2 C1 N1 -2.7(5) . .
C1 C2 C3 C4 1.0(5) . .
C2 C3 C4 C5 2.1(4) . .
C3 C4 C5 N1 -3.9(4) . .
C3 C4 C5 C6 179.8(2) . .
N1 C5 C6 N2 -33.9(3) . .
C4 C5 C6 N2 142.7(2) . .
N1 C5 C6 C7 145.9(2) . 7_556
C4 C5 C6 C7 -37.6(4) . 7_556
N2 C7 C8 N3 34.7(3) . .
C6 C7 C8 N3 -145.8(2) 7_556 .
N2 C7 C8 C9 -140.5(2) . .
C6 C7 C8 C9 39.1(4) 7_556 .
N3 C8 C9 C11 2.4(4) . .
C7 C8 C9 C11 177.2(3) . .
C12 C10 C11 C9 -2.0(6) . .
C8 C9 C11 C10 0.3(5) . .
C11 C10 C12 N3 1.1(6) . .
C2 C1 N1 C5 0.9(5) . .
C2 C1 N1 Cd1 163.8(3) . .
C4 C5 N1 C1 2.4(4) . .
C6 C5 N1 C1 179.1(3) . .
C4 C5 N1 Cd1 -160.67(19) . .
C6 C5 N1 Cd1 16.0(3) . .
N3 Cd1 N1 C1 -151.1(2) . .
N2 Cd1 N1 C1 -161.6(3) . .
Cl2 Cd1 N1 C1 53.8(2) . .
Cl1 Cd1 N1 C1 -50.6(2) . .
N3 Cd1 N1 C5 11.5(3) . .
N2 Cd1 N1 C5 0.96(18) . .
Cl2 Cd1 N1 C5 -143.59(19) . .
Cl1 Cd1 N1 C5 112.0(2) . .
C9 C8 N3 C12 -3.2(4) . .
C7 C8 N3 C12 -178.5(3) . .
C9 C8 N3 Cd1 158.8(2) . .
C7 C8 N3 Cd1 -16.4(3) . .
C10 C12 N3 C8 1.5(5) . .
C10 C12 N3 Cd1 -160.5(3) . .
N1 Cd1 N3 C8 -11.3(3) . .
N2 Cd1 N3 C8 -0.76(19) . .
Cl2 Cd1 N3 C8 142.64(18) . .
Cl1 Cd1 N3 C8 -109.91(19) . .
N1 Cd1 N3 C12 150.4(2) . .
N2 Cd1 N3 C12 160.9(2) . .
Cl2 Cd1 N3 C12 -55.7(2) . .
Cl1 Cd1 N3 C12 51.8(2) . .
C6 C7 N2 C6 -0.6(4) 7_556 .
C8 C7 N2 C6 179.0(2) . .
C6 C7 N2 Cd1 145.17(16) 7_556 .
C8 C7 N2 Cd1 -35.2(2) . .
C7 C6 N2 C7 0.6(4) 7_556 .
C5 C6 N2 C7 -179.6(2) . .
C7 C6 N2 Cd1 -144.86(16) 7_556 .
C5 C6 N2 Cd1 34.9(2) . .
N3 Cd1 N2 C7 19.94(16) . .
N1 Cd1 N2 C7 -167.98(19) . .
Cl2 Cd1 N2 C7 -80.86(18) . .
Cl1 Cd1 N2 C7 108.69(16) . .
N3 Cd1 N2 C6 168.10(19) . .
N1 Cd1 N2 C6 -19.82(17) . .
Cl2 Cd1 N2 C6 67.3(2) . .
Cl1 Cd1 N2 C6 -103.15(17) . .
