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#$Date: 2019-11-23 12:12:32 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233237 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/57/7235703.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_7235703
loop_
_publ_author_name
'Wu, Guo-Yun'
'Ren, Yi-Xia'
'Yin, Zheng'
'Sun, Feng'
'Zeng, Ming-Hua'
'Kurmoo, Mohamedally'
_publ_section_title
;
 Effects of substituent groups on the structures and luminescence
 properties of 2D/3D CdII complexes with mixed rigid and flexible
 carboxylate ligands
;
_journal_issue                   46
_journal_name_full               'RSC Adv.'
_journal_page_first              24183
_journal_paper_doi               10.1039/C4RA04755A
_journal_volume                  4
_journal_year                    2014
_chemical_formula_sum            'C13 H14 Cd N2 O6'
_chemical_formula_weight         406.66
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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
_cell_angle_alpha                74.826(3)
_cell_angle_beta                 73.131(3)
_cell_angle_gamma                85.128(3)
_cell_formula_units_Z            2
_cell_length_a                   8.6033(15)
_cell_length_b                   9.0659(16)
_cell_length_c                   10.1203(18)
_cell_measurement_temperature    173(2)
_cell_volume                     729.0(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_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  0.0156
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4824
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    1.529
_exptl_absorpt_correction_T_max  0.737
_exptl_absorpt_correction_T_min  0.689
_exptl_absorpt_correction_type   multi-scans
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.981
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2491
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0279
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0298P)²+2.4719P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0781
_reflns_number_gt                2343
_reflns_number_total             2491
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra04755a2.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7235703
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 0.12235(3) 0.56940(3) 0.31023(3) 0.02237(12) Uani 1 1 d .
O1 O 0.3260(4) 0.4305(4) 0.2216(4) 0.0452(9) Uani 1 1 d .
O1W O 0.1479(7) 0.3431(5) 1.0142(5) 0.0713(14) Uani 1 1 d .
O2 O 0.2263(5) 0.2233(5) 0.3802(4) 0.0668(14) Uani 1 1 d .
O3 O 1.0395(6) 0.2144(4) -0.3657(5) 0.0834(17) Uani 1 1 d U
H3 H 1.1420 0.2295 -0.4354 0.100 Uiso 1 1 calc R
O4 O -0.1351(4) 0.4565(4) 0.4627(3) 0.0371(8) Uani 1 1 d .
O5 O -0.0832(4) 0.4912(4) 0.2341(3) 0.0348(7) Uani 1 1 d .
N1 N 0.7870(5) 0.2155(4) -0.1441(4) 0.0330(9) Uani 1 1 d .
N2 N 0.8001(5) -0.0343(4) -0.0544(4) 0.0405(10) Uani 1 1 d .
H2A H 0.8335 -0.1298 -0.0472 0.049 Uiso 1 1 calc R
C1 C 0.3262(5) 0.2885(5) 0.2723(4) 0.0277(9) Uani 1 1 d .
C2 C 0.4549(5) 0.1969(5) 0.1915(4) 0.0247(9) Uani 1 1 d .
C3 C 0.4653(6) 0.0377(5) 0.2480(5) 0.0326(10) Uani 1 1 d .
H3A H 0.3936 -0.0079 0.3381 0.039 Uiso 1 1 calc R
C4 C 0.5766(6) -0.0534(5) 0.1764(5) 0.0343(10) Uani 1 1 d .
H4A H 0.5835 -0.1605 0.2146 0.041 Uiso 1 1 calc R
C5 C 0.6782(5) 0.0201(5) 0.0448(5) 0.0299(10) Uani 1 1 d .
C6 C 0.6708(5) 0.1776(5) -0.0116(4) 0.0263(9) Uani 1 1 d .
C7 C 0.5596(5) 0.2685(5) 0.0610(4) 0.0266(9) Uani 1 1 d .
H7A H 0.5548 0.3759 0.0232 0.032 Uiso 1 1 calc R
C8 C 0.8581(6) 0.0862(5) -0.1639(5) 0.0409(12) Uani 1 1 d .
C9 C 0.9871(8) 0.0767(7) -0.3004(7) 0.073(2) Uani 1 1 d U
C10 C 1.0799(8) -0.0585(7) -0.3009(7) 0.0627(18) Uani 1 1 d .
H10A H 1.1588 -0.0489 -0.3946 0.094 Uiso 1 1 calc R
H10B H 1.0081 -0.1447 -0.2810 0.094 Uiso 1 1 calc R
H10C H 1.1375 -0.0762 -0.2275 0.094 Uiso 1 1 calc R
C11 C -0.1803(5) 0.4515(5) 0.3575(5) 0.0275(9) Uani 1 1 d .
C12 C -0.3454(5) 0.3925(6) 0.3740(6) 0.0392(12) Uani 1 1 d .
H12A H -0.3357 0.2818 0.3786 0.047 Uiso 1 1 calc R
H12B H -0.3806 0.4440 0.2881 0.047 Uiso 1 1 calc R
C13 C -0.4766(5) 0.4167(5) 0.5058(5) 0.0310(10) Uani 1 1 d .
H13A H -0.5741 0.3578 0.5190 0.047 Uiso 1 1 calc R
H13B H -0.4365 0.3768 0.5909 0.047 Uiso 1 1 calc R
H1B H 0.0603 0.3241 0.9982 0.047 Uiso 1 1 d R
H1A H 0.2358 0.3404 0.9502 0.047 Uiso 1 1 d 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'
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
O1 Cd1 N1 93.93(13) . 2_665
O1 Cd1 O4 103.73(13) . 2_566
N1 Cd1 O4 119.14(14) 2_665 2_566
O1 Cd1 O5 100.60(14) . .
N1 Cd1 O5 103.19(14) 2_665 .
O4 Cd1 O5 128.73(11) 2_566 .
O1 Cd1 O3 161.59(15) . 2_665
N1 Cd1 O3 69.05(13) 2_665 2_665
O4 Cd1 O3 79.94(16) 2_566 2_665
O5 Cd1 O3 90.46(18) . 2_665
O1 Cd1 O4 121.84(13) . .
N1 Cd1 O4 138.59(13) 2_665 .
O4 Cd1 O4 74.98(12) 2_566 .
O5 Cd1 O4 53.87(10) . .
O3 Cd1 O4 76.57(14) 2_665 .
C1 O1 Cd1 119.9(3) . .
H1B O1W H1A 117.5 . .
C9 O3 Cd1 120.0(3) . 2_665
C9 O3 H3 120.0 . .
Cd1 O3 H3 120.0 2_665 .
C11 O4 Cd1 163.3(3) . 2_566
C11 O4 Cd1 91.6(3) . .
Cd1 O4 Cd1 105.02(12) 2_566 .
C11 O5 Cd1 95.1(3) . .
C8 N1 C6 105.6(4) . .
C8 N1 Cd1 118.0(3) . 2_665
C6 N1 Cd1 136.4(3) . 2_665
C8 N2 C5 107.1(4) . .
C8 N2 H2A 126.5 . .
C5 N2 H2A 126.5 . .
O2 C1 O1 123.3(4) . .
O2 C1 C2 119.7(4) . .
O1 C1 C2 117.1(4) . .
C7 C2 C3 120.8(4) . .
C7 C2 C1 120.0(4) . .
C3 C2 C1 119.2(4) . .
C4 C3 C2 122.0(4) . .
C4 C3 H3A 119.0 . .
C2 C3 H3A 119.0 . .
C3 C4 C5 116.3(4) . .
C3 C4 H4A 121.8 . .
C5 C4 H4A 121.8 . .
N2 C5 C4 131.8(4) . .
N2 C5 C6 105.8(4) . .
C4 C5 C6 122.4(4) . .
C7 C6 C5 121.0(4) . .
C7 C6 N1 130.5(4) . .
C5 C6 N1 108.5(4) . .
C6 C7 C2 117.5(4) . .
C6 C7 H7A 121.2 . .
C2 C7 H7A 121.2 . .
N1 C8 N2 113.0(4) . .
N1 C8 C9 122.2(4) . .
N2 C8 C9 124.7(4) . .
O3 C9 C10 126.0(6) . .
O3 C9 C8 107.4(5) . .
C10 C9 C8 117.9(5) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O4 C11 O5 119.3(4) . .
O4 C11 C12 121.7(4) . .
O5 C11 C12 118.9(4) . .
C11 C12 C13 114.3(4) . .
C11 C12 H12A 108.7 . .
C13 C12 H12A 108.7 . .
C11 C12 H12B 108.7 . .
C13 C12 H12B 108.7 . .
H12A C12 H12B 107.6 . .
C13 C13 C12 112.3(5) 2_466 .
C13 C13 H13A 109.1 2_466 .
C12 C13 H13A 109.1 . .
C13 C13 H13B 109.1 2_466 .
C12 C13 H13B 109.1 . .
H13A C13 H13B 107.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.183(3) .
Cd1 N1 2.240(4) 2_665
Cd1 O4 2.283(3) 2_566
Cd1 O5 2.348(3) .
Cd1 O3 2.399(4) 2_665
Cd1 O4 2.431(3) .
O1 C1 1.255(6) .
O1W H1B 0.8559 .
O1W H1A 0.8439 .
O2 C1 1.218(6) .
O3 C9 1.300(7) .
O3 Cd1 2.399(4) 2_665
O3 H3 0.9500 .
O4 C11 1.247(5) .
O4 Cd1 2.283(3) 2_566
O5 C11 1.264(5) .
N1 C8 1.311(6) .
N1 C6 1.398(5) .
N1 Cd1 2.240(4) 2_665
N2 C8 1.345(6) .
N2 C5 1.383(6) .
N2 H2A 0.8800 .
C1 C2 1.502(6) .
C2 C7 1.392(6) .
C2 C3 1.412(6) .
C3 C4 1.379(6) .
C3 H3A 0.9500 .
C4 C5 1.393(6) .
C4 H4A 0.9500 .
C5 C6 1.395(6) .
C6 C7 1.382(6) .
C7 H7A 0.9500 .
C8 C9 1.518(7) .
C9 C10 1.405(8) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.509(6) .
C12 C13 1.530(6) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C13 1.513(9) 2_466
C13 H13A 0.9900 .
C13 H13B 0.9900 .
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
N1 Cd1 O1 C1 -173.7(4) 2_665 .
O4 Cd1 O1 C1 65.0(4) 2_566 .
O5 Cd1 O1 C1 -69.5(4) . .
O3 Cd1 O1 C1 164.5(5) 2_665 .
O4 Cd1 O1 C1 -15.6(4) . .
O1 Cd1 O4 C11 -81.9(3) . .
N1 Cd1 O4 C11 63.8(3) 2_665 .
O4 Cd1 O4 C11 -178.9(3) 2_566 .
O5 Cd1 O4 C11 -2.5(2) . .
O3 Cd1 O4 C11 98.1(3) 2_665 .
O1 Cd1 O4 Cd1 97.04(17) . 2_566
N1 Cd1 O4 Cd1 -117.26(19) 2_665 2_566
O4 Cd1 O4 Cd1 0.0 2_566 2_566
O5 Cd1 O4 Cd1 176.4(2) . 2_566
O3 Cd1 O4 Cd1 -83.00(19) 2_665 2_566
O1 Cd1 O5 C11 124.4(3) . .
N1 Cd1 O5 C11 -139.0(3) 2_665 .
O4 Cd1 O5 C11 7.0(3) 2_566 .
O3 Cd1 O5 C11 -70.4(3) 2_665 .
O4 Cd1 O5 C11 2.5(2) . .
Cd1 O1 C1 O2 -8.4(7) . .
Cd1 O1 C1 C2 170.0(3) . .
O2 C1 C2 C7 173.8(5) . .
O1 C1 C2 C7 -4.7(6) . .
O2 C1 C2 C3 -4.7(7) . .
O1 C1 C2 C3 176.8(4) . .
C7 C2 C3 C4 -1.0(7) . .
C1 C2 C3 C4 177.4(4) . .
C2 C3 C4 C5 -0.1(7) . .
C8 N2 C5 C4 179.3(6) . .
C8 N2 C5 C6 -1.0(6) . .
C3 C4 C5 N2 -179.4(5) . .
C3 C4 C5 C6 1.0(7) . .
N2 C5 C6 C7 179.6(4) . .
C4 C5 C6 C7 -0.7(7) . .
N2 C5 C6 N1 0.5(5) . .
C4 C5 C6 N1 -179.7(5) . .
C8 N1 C6 C7 -178.7(5) . .
Cd1 N1 C6 C7 4.5(8) 2_665 .
C8 N1 C6 C5 0.2(6) . .
Cd1 N1 C6 C5 -176.6(4) 2_665 .
C5 C6 C7 C2 -0.5(7) . .
N1 C6 C7 C2 178.3(5) . .
C3 C2 C7 C6 1.3(7) . .
C1 C2 C7 C6 -177.2(4) . .
C6 N1 C8 N2 -0.9(6) . .
Cd1 N1 C8 N2 176.6(4) 2_665 .
C6 N1 C8 C9 176.7(6) . .
Cd1 N1 C8 C9 -5.8(8) 2_665 .
C5 N2 C8 N1 1.2(7) . .
C5 N2 C8 C9 -176.3(6) . .
Cd1 O3 C9 C10 -166.7(6) 2_665 .
Cd1 O3 C9 C8 -20.3(9) 2_665 .
N1 C8 C9 O3 17.4(10) . .
N2 C8 C9 O3 -165.3(6) . .
N1 C8 C9 C10 167.0(7) . .
N2 C8 C9 C10 -15.7(11) . .
Cd1 O4 C11 O5 -171.9(8) 2_566 .
Cd1 O4 C11 O5 4.4(4) . .
Cd1 O4 C11 C12 5.2(14) 2_566 .
Cd1 O4 C11 C12 -178.5(4) . .
Cd1 O5 C11 O4 -4.5(4) . .
Cd1 O5 C11 C12 178.2(4) . .
O4 C11 C12 C13 29.5(7) . .
O5 C11 C12 C13 -153.3(4) . .
C11 C12 C13 C13 69.7(6) . 2_466
