#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:59:05 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180406 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/75/7207583.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_7207583
loop_
_publ_author_name
'Wen, Yuehong'
'Sheng, Tianlu'
'Zhu, Qilong'
'Hu, Shengmin'
'Tan, Chunhong'
'Fu, Ruibiao'
'Wu, Xintao'
_publ_section_title
;
 Self assembly of a tren-derivative hydrogenated Schiff base with
 transition metal ions: syntheses, crystal structures and photoluminescent
 properties
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              2879
_journal_paper_doi               10.1039/c2ce06481b
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C24 H37 Cd2 Cl4 N7 O2'
_chemical_formula_weight         822.21
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 101.627(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.1042(16)
_cell_length_b                   9.2778(6)
_cell_length_c                   21.079(2)
_cell_measurement_reflns_used    6624
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5011
_cell_measurement_theta_min      3.3772
_cell_volume                     3084.8(5)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Mercury70 (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23321
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    1.760
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9082
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.2500
_exptl_crystal_size_mid          0.1500
_exptl_crystal_size_min          0.0500
_refine_diff_density_max         1.488
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6951
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0457
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1325
_refine_ls_wR_factor_ref         0.1505
_reflns_number_gt                5549
_reflns_number_total             6951
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06481b.txt
_cod_data_source_block           a2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7207583
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
Cd1 Cd 0.87137(2) 1.33887(3) 1.315492(17) 0.03832(13) Uani 1 1 d .
Cd2 Cd 0.69871(2) 0.55252(3) 1.001846(17) 0.03633(13) Uani 1 1 d .
Cl1 Cl 0.61504(10) 0.3852(2) 1.05521(9) 0.0733(5) Uani 1 1 d .
Cl2 Cl 0.77511(9) 1.33268(14) 1.39507(7) 0.0523(3) Uani 1 1 d .
Cl3 Cl 0.79945(9) 1.50511(13) 1.22825(7) 0.0514(3) Uani 1 1 d .
Cl4 Cl 1.00174(9) 1.19058(14) 1.35865(7) 0.0558(4) Uani 1 1 d .
C1 C 0.7476(3) 1.1591(5) 1.1954(3) 0.0429(12) Uani 1 1 d .
H1A H 0.7229 1.2501 1.1896 0.051 Uiso 1 1 calc R
C2 C 0.7137(4) 1.0501(5) 1.1541(3) 0.0493(13) Uani 1 1 d .
H2A H 0.6681 1.0695 1.1205 0.059 Uiso 1 1 calc R
C3 C 0.8169(4) 0.8938(5) 1.2102(3) 0.0556(15) Uani 1 1 d .
H3A H 0.8436 0.8046 1.2161 0.067 Uiso 1 1 calc R
C4 C 0.8484(4) 1.0078(6) 1.2503(3) 0.0528(14) Uani 1 1 d .
H4A H 0.8953 0.9915 1.2833 0.063 Uiso 1 1 calc R
C5 C 0.7463(3) 0.9119(5) 1.1618(2) 0.0429(11) Uani 1 1 d .
C6 C 1.0241(3) 0.1492(6) 1.1818(3) 0.0465(12) Uani 1 1 d .
H6A H 1.0566 0.1544 1.2236 0.056 Uiso 1 1 calc R
C7 C 0.9633(3) 0.2544(5) 1.1623(2) 0.0437(11) Uani 1 1 d .
H7A H 0.9552 0.3275 1.1906 0.052 Uiso 1 1 calc R
C8 C 0.9142(3) 0.2499(5) 1.0998(2) 0.0415(11) Uani 1 1 d .
C9 C 0.9308(3) 0.1412(5) 1.0596(3) 0.0430(12) Uani 1 1 d .
H9A H 0.9010 0.1360 1.0170 0.052 Uiso 1 1 calc R
C10 C 0.9928(3) 0.0390(5) 1.0836(3) 0.0442(12) Uani 1 1 d .
H10A H 1.0029 -0.0346 1.0561 0.053 Uiso 1 1 calc R
C11 C 0.7085(3) 0.7886(5) 1.1184(3) 0.0470(12) Uani 1 1 d .
H11A H 0.6994 0.7079 1.1454 0.056 Uiso 1 1 calc R
H11B H 0.6536 0.8185 1.0940 0.056 Uiso 1 1 calc R
C12 C 0.5762(4) 0.4159(7) 0.8748(3) 0.0601(15) Uani 1 1 d .
H12A H 0.5368 0.4003 0.9035 0.072 Uiso 1 1 calc R
H12B H 0.6164 0.3368 0.8813 0.072 Uiso 1 1 calc R
C13 C 0.8423(4) 0.3559(6) 1.0823(3) 0.0523(14) Uani 1 1 d .
H13A H 0.7922 0.3132 1.0935 0.063 Uiso 1 1 calc R
H13B H 0.8563 0.4409 1.1092 0.063 Uiso 1 1 calc R
C14 C 0.7760(3) 0.8534(5) 1.0267(3) 0.0438(12) Uani 1 1 d .
H14A H 0.8042 0.9346 1.0510 0.053 Uiso 1 1 calc R
H14B H 0.7223 0.8870 1.0016 0.053 Uiso 1 1 calc R
C15 C 0.8305(3) 0.7974(5) 0.9811(3) 0.0424(11) Uani 1 1 d .
H15A H 0.8390 0.8741 0.9518 0.051 Uiso 1 1 calc R
H15B H 0.8856 0.7704 1.0062 0.051 Uiso 1 1 calc R
C16 C 0.7384(4) 0.7159(6) 0.8804(3) 0.0491(12) Uani 1 1 d .
H16A H 0.7743 0.7428 0.8505 0.059 Uiso 1 1 calc R
H16B H 0.7056 0.8000 0.8874 0.059 Uiso 1 1 calc R
C17 C 0.6782(4) 0.5970(6) 0.8501(3) 0.0536(14) Uani 1 1 d .
H17A H 0.6437 0.6314 0.8099 0.064 Uiso 1 1 calc R
H17B H 0.7108 0.5151 0.8402 0.064 Uiso 1 1 calc R
C18 C 0.8578(3) 0.5666(5) 0.9329(2) 0.0413(11) Uani 1 1 d .
H18A H 0.9049 0.6174 0.9209 0.050 Uiso 1 1 calc R
H18B H 0.8337 0.5026 0.8976 0.050 Uiso 1 1 calc R
C19 C 0.8901(3) 0.4781(5) 0.9933(2) 0.0403(11) Uani 1 1 d .
H19A H 0.9311 0.4082 0.9843 0.048 Uiso 1 1 calc R
H19B H 0.9185 0.5409 1.0276 0.048 Uiso 1 1 calc R
C20 C 0.5622(5) 0.3530(10) 0.7575(4) 0.091(3) Uani 1 1 d .
H20A H 0.6153 0.3096 0.7672 0.109 Uiso 1 1 calc R
C21 C 0.5183(6) 0.3588(13) 0.6944(4) 0.113(4) Uani 1 1 d .
H21A H 0.5426 0.3153 0.6628 0.135 Uiso 1 1 calc R
C22 C 0.4066(5) 0.4701(12) 0.7239(4) 0.101(3) Uani 1 1 d .
H22A H 0.3515 0.5055 0.7136 0.121 Uiso 1 1 calc R
C23 C 0.4463(4) 0.4683(9) 0.7869(4) 0.076(2) Uani 1 1 d .
H23A H 0.4189 0.5058 0.8181 0.092 Uiso 1 1 calc R
C24 C 0.5275(4) 0.4114(7) 0.8059(3) 0.0606(16) Uani 1 1 d .
N1 N 0.8150(3) 1.1395(4) 1.2440(2) 0.0403(9) Uani 1 1 d .
N2 N 1.0383(3) 0.0416(4) 1.1440(2) 0.0411(9) Uani 1 1 d .
N3 N 0.4427(5) 0.4232(11) 0.6755(3) 0.118(3) Uani 1 1 d .
N4 N 0.7602(3) 0.7392(4) 1.07267(19) 0.0398(9) Uani 1 1 d .
H4B H 0.8110 0.7079 1.0956 0.048 Uiso 1 1 calc R
N5 N 0.6228(3) 0.5510(5) 0.8940(2) 0.0487(11) Uani 1 1 d .
H5A H 0.5826 0.6209 0.8916 0.058 Uiso 1 1 calc R
N6 N 0.8205(2) 0.4025(4) 1.0146(2) 0.0374(9) Uani 1 1 d .
H6B H 0.8070 0.3231 0.9893 0.045 Uiso 1 1 calc R
N7 N 0.7927(3) 0.6722(4) 0.9429(2) 0.0398(9) Uani 1 1 d .
O1 O 0.5827(6) 1.0368(11) 0.9553(4) 0.171(4) Uani 1 1 d .
O2 O 0.5685(3) 0.7475(7) 0.9880(3) 0.103(2) Uani 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'
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
N2 Cd1 N1 157.93(15) 2_767 .
N2 Cd1 Cl3 86.38(10) 2_767 .
N1 Cd1 Cl3 87.36(10) . .
N2 Cd1 Cl2 100.95(11) 2_767 .
N1 Cd1 Cl2 101.10(11) . .
Cl3 Cd1 Cl2 104.45(5) . .
N2 Cd1 Cl4 84.22(10) 2_767 .
N1 Cd1 Cl4 89.33(10) . .
Cl3 Cd1 Cl4 146.20(6) . .
Cl2 Cd1 Cl4 109.19(5) . .
N5 Cd2 N4 133.04(15) . .
N5 Cd2 N6 111.24(15) . .
N4 Cd2 N6 97.27(14) . .
N5 Cd2 N7 76.30(15) . .
N4 Cd2 N7 76.26(14) . .
N6 Cd2 N7 74.87(14) . .
N5 Cd2 Cl1 102.19(12) . .
N4 Cd2 Cl1 111.68(11) . .
N6 Cd2 Cl1 95.38(11) . .
N7 Cd2 Cl1 168.45(11) . .
N1 C1 C2 122.6(4) . .
N1 C1 H1A 118.7 . .
C2 C1 H1A 118.7 . .
C1 C2 C5 121.0(5) . .
C1 C2 H2A 119.5 . .
C5 C2 H2A 119.5 . .
C5 C3 C4 120.4(5) . .
C5 C3 H3A 119.8 . .
C4 C3 H3A 119.8 . .
N1 C4 C3 123.3(5) . .
N1 C4 H4A 118.4 . .
C3 C4 H4A 118.4 . .
C3 C5 C2 115.9(5) . .
C3 C5 C11 121.9(5) . .
C2 C5 C11 122.1(5) . .
N2 C6 C7 123.2(5) . .
N2 C6 H6A 118.4 . .
C7 C6 H6A 118.4 . .
C6 C7 C8 119.5(5) . .
C6 C7 H7A 120.2 . .
C8 C7 H7A 120.2 . .
C9 C8 C7 117.4(4) . .
C9 C8 C13 124.2(5) . .
C7 C8 C13 118.2(5) . .
C8 C9 C10 119.2(5) . .
C8 C9 H9A 120.4 . .
C10 C9 H9A 120.4 . .
N2 C10 C9 123.3(5) . .
N2 C10 H10A 118.4 . .
C9 C10 H10A 118.4 . .
N4 C11 C5 114.9(4) . .
N4 C11 H11A 108.5 . .
C5 C11 H11A 108.5 . .
N4 C11 H11B 108.5 . .
C5 C11 H11B 108.5 . .
H11A C11 H11B 107.5 . .
N5 C12 C24 115.1(5) . .
N5 C12 H12A 108.5 . .
C24 C12 H12A 108.5 . .
N5 C12 H12B 108.5 . .
C24 C12 H12B 108.5 . .
H12A C12 H12B 107.5 . .
N6 C13 C8 116.9(5) . .
N6 C13 H13A 108.1 . .
C8 C13 H13A 108.1 . .
N6 C13 H13B 108.1 . .
C8 C13 H13B 108.1 . .
H13A C13 H13B 107.3 . .
N4 C14 C15 111.4(4) . .
N4 C14 H14A 109.4 . .
C15 C14 H14A 109.4 . .
N4 C14 H14B 109.4 . .
C15 C14 H14B 109.4 . .
H14A C14 H14B 108.0 . .
N7 C15 C14 112.8(4) . .
N7 C15 H15A 109.0 . .
C14 C15 H15A 109.0 . .
N7 C15 H15B 109.0 . .
C14 C15 H15B 109.0 . .
H15A C15 H15B 107.8 . .
N7 C16 C17 112.7(4) . .
N7 C16 H16A 109.1 . .
C17 C16 H16A 109.1 . .
N7 C16 H16B 109.1 . .
C17 C16 H16B 109.1 . .
H16A C16 H16B 107.8 . .
N5 C17 C16 111.2(5) . .
N5 C17 H17A 109.4 . .
C16 C17 H17A 109.4 . .
N5 C17 H17B 109.4 . .
C16 C17 H17B 109.4 . .
H17A C17 H17B 108.0 . .
N7 C18 C19 111.9(4) . .
N7 C18 H18A 109.2 . .
C19 C18 H18A 109.2 . .
N7 C18 H18B 109.2 . .
C19 C18 H18B 109.2 . .
H18A C18 H18B 107.9 . .
N6 C19 C18 111.2(4) . .
N6 C19 H19A 109.4 . .
C18 C19 H19A 109.4 . .
N6 C19 H19B 109.4 . .
C18 C19 H19B 109.4 . .
H19A C19 H19B 108.0 . .
C24 C20 C21 119.8(8) . .
C24 C20 H20A 120.1 . .
C21 C20 H20A 120.1 . .
N3 C21 C20 124.3(8) . .
N3 C21 H21A 117.8 . .
C20 C21 H21A 117.8 . .
N3 C22 C23 123.3(8) . .
N3 C22 H22A 118.3 . .
C23 C22 H22A 118.3 . .
C22 C23 C24 121.2(7) . .
C22 C23 H23A 119.4 . .
C24 C23 H23A 119.4 . .
C20 C24 C23 115.9(6) . .
C20 C24 C12 121.2(6) . .
C23 C24 C12 122.9(6) . .
C4 N1 C1 116.6(4) . .
C4 N1 Cd1 122.8(3) . .
C1 N1 Cd1 120.7(3) . .
C6 N2 C10 117.3(4) . .
C6 N2 Cd1 122.4(3) . 2_737
C10 N2 Cd1 119.8(3) . 2_737
C21 N3 C22 115.0(7) . .
C11 N4 C14 113.5(4) . .
C11 N4 Cd2 115.0(3) . .
C14 N4 Cd2 102.4(3) . .
C11 N4 H4B 108.6 . .
C14 N4 H4B 108.6 . .
Cd2 N4 H4B 108.6 . .
C17 N5 C12 114.4(5) . .
C17 N5 Cd2 110.0(3) . .
C12 N5 Cd2 113.9(3) . .
C17 N5 H5A 105.9 . .
C12 N5 H5A 105.9 . .
Cd2 N5 H5A 105.9 . .
C13 N6 C19 113.1(4) . .
C13 N6 Cd2 108.3(3) . .
C19 N6 Cd2 110.5(3) . .
C13 N6 H6B 108.3 . .
C19 N6 H6B 108.3 . .
Cd2 N6 H6B 108.3 . .
C15 N7 C18 111.9(4) . .
C15 N7 C16 112.0(4) . .
C18 N7 C16 111.2(4) . .
C15 N7 Cd2 108.3(3) . .
C18 N7 Cd2 107.7(3) . .
C16 N7 Cd2 105.4(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N2 2.425(4) 2_767
Cd1 N1 2.442(4) .
Cd1 Cl3 2.4988(13) .
Cd1 Cl2 2.5037(15) .
Cd1 Cl4 2.5216(14) .
Cd2 N5 2.354(4) .
Cd2 N4 2.369(4) .
Cd2 N6 2.375(4) .
Cd2 N7 2.413(4) .
Cd2 Cl1 2.4702(16) .
C1 N1 1.347(6) .
C1 C2 1.374(7) .
C1 H1A 0.9300 .
C2 C5 1.383(6) .
C2 H2A 0.9300 .
C3 C5 1.376(7) .
C3 C4 1.384(7) .
C3 H3A 0.9300 .
C4 N1 1.332(6) .
C4 H4A 0.9300 .
C5 C11 1.514(7) .
C6 N2 1.327(6) .
C6 C7 1.385(7) .
C6 H6A 0.9300 .
C7 C8 1.393(7) .
C7 H7A 0.9300 .
C8 C9 1.378(7) .
C8 C13 1.508(7) .
C9 C10 1.396(7) .
C9 H9A 0.9300 .
C10 N2 1.335(6) .
C10 H10A 0.9300 .
C11 N4 1.467(7) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 N5 1.475(7) .
C12 C24 1.506(8) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 N6 1.465(6) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 N4 1.493(6) .
C14 C15 1.518(8) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 N7 1.474(6) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 N7 1.484(6) .
C16 C17 1.521(7) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 N5 1.472(8) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 N7 1.480(6) .
C18 C19 1.515(7) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 N6 1.468(6) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C24 1.371(10) .
C20 C21 1.374(11) .
C20 H20A 0.9300 .
C21 N3 1.343(13) .
C21 H21A 0.9300 .
C22 N3 1.345(11) .
C22 C23 1.354(10) .
C22 H22A 0.9300 .
C23 C24 1.392(9) .
C23 H23A 0.9300 .
N2 Cd1 2.425(4) 2_737
N4 H4B 0.9100 .
N5 H5A 0.9100 .
N6 H6B 0.9100 .
