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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/7/23/57/7235702.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_7235702
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            'C12 H13 Cd N2 O5'
_chemical_formula_weight         377.64
_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                62.605(2)
_cell_angle_beta                 89.857(3)
_cell_angle_gamma                85.559(3)
_cell_formula_units_Z            2
_cell_length_a                   8.3562(14)
_cell_length_b                   9.3356(16)
_cell_length_c                   9.3443(16)
_cell_measurement_temperature    173(2)
_cell_volume                     644.81(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0163
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5044
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    1.715
_exptl_absorpt_correction_T_max  0.710
_exptl_absorpt_correction_T_min  0.604
_exptl_absorpt_correction_type   multi-scans
_exptl_crystal_density_diffrn    1.945
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             374
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.144
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2502
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0267
_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)+(0.0600P)²+2.0370P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0905
_reflns_number_gt                2330
_reflns_number_total             2502
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra04755a2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7235702
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
O4 O 0.0002(4) 0.9034(4) 0.8088(4) 0.0284(7) Uani 1 1 d .
O2 O 0.2243(4) 0.1301(4) 0.4342(4) 0.0285(7) Uani 1 1 d .
O1 O 0.0605(4) 0.2554(4) 0.5362(4) 0.0302(7) Uani 1 1 d .
C9 C 0.1830(5) 0.2471(5) 0.4621(5) 0.0197(8) Uani 1 1 d .
Cd1 Cd 0.12641(3) 0.91453(3) 0.42676(3) 0.01662(12) Uani 1 1 d .
N1 N 0.3175(4) 0.8115(4) 0.3289(4) 0.0165(6) Uani 1 1 d .
O1W O 0.8297(4) 0.8903(6) 0.0750(5) 0.0505(11) Uani 1 1 d .
O3 O 0.1635(4) 0.7873(4) 0.6959(3) 0.0276(7) Uani 1 1 d .
C6 C 0.4359(5) 0.3693(5) 0.3350(5) 0.0226(8) Uani 1 1 d .
H6A H 0.4686 0.2696 0.3348 0.027 Uiso 1 1 calc R
C7 C 0.5343(5) 0.4937(5) 0.2707(5) 0.0210(8) Uani 1 1 d .
H7A H 0.6339 0.4821 0.2262 0.025 Uiso 1 1 calc R
C2 C 0.4817(4) 0.6371(5) 0.2736(5) 0.0173(7) Uani 1 1 d .
C3 C 0.3364(5) 0.6545(4) 0.3414(5) 0.0166(7) Uani 1 1 d .
C4 C 0.2379(5) 0.5281(4) 0.4070(5) 0.0172(7) Uani 1 1 d .
H4A H 0.1398 0.5387 0.4542 0.021 Uiso 1 1 calc R
C5 C 0.2883(5) 0.3852(4) 0.4012(4) 0.0171(7) Uani 1 1 d .
C1 C 0.4474(5) 0.8815(5) 0.2535(5) 0.0180(7) Uani 1 1 d .
C8 C 0.4872(5) 1.0493(5) 0.2153(5) 0.0236(8) Uani 1 1 d .
H8A H 0.4000 1.1023 0.2491 0.035 Uiso 1 1 calc R
H8B H 0.5001 1.1122 0.0990 0.035 Uiso 1 1 calc R
H8C H 0.5874 1.0430 0.2731 0.035 Uiso 1 1 calc R
C10 C 0.1035(5) 0.7928(5) 0.8151(5) 0.0203(8) Uani 1 1 d .
C11 C 0.1537(6) 0.6561(5) 0.9803(5) 0.0291(10) Uani 1 1 d .
H11A H 0.1098 0.6824 1.0647 0.035 Uiso 1 1 calc R
H11B H 0.2723 0.6427 0.9933 0.035 Uiso 1 1 calc R
C12 C 0.0900(7) 0.4951(6) 1.0001(7) 0.0429(12) Uani 1 1 d .
H12A H 0.1275 0.4736 0.9106 0.051 Uiso 1 1 calc R
H12B H 0.1341 0.4040 1.1026 0.051 Uiso 1 1 calc R
N2 N 0.5473(4) 0.7829(4) 0.2193(4) 0.0187(7) Uani 1 1 d .
H2A H 0.6389 0.8072 0.1706 0.022 Uiso 1 1 calc R
H1A H 0.8784 0.8869 -0.0037 0.028 Uiso 1 1 d R
H1B H 0.8811 0.9188 0.1347 0.028 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
C10 O4 Cd1 121.6(3) . 2_576
C9 O2 Cd1 141.5(3) . 1_545
C9 O1 Cd1 118.6(3) . 2_566
O1 C9 O2 124.3(4) . .
O1 C9 C5 118.5(3) . .
O2 C9 C5 117.2(4) . .
N1 Cd1 O1 99.91(12) . 2_566
N1 Cd1 O3 106.87(11) . .
O1 Cd1 O3 86.07(12) 2_566 .
N1 Cd1 O2 106.09(12) . 1_565
O1 Cd1 O2 154.01(12) 2_566 1_565
O3 Cd1 O2 86.54(12) . 1_565
N1 Cd1 O4 98.85(11) . 2_576
O1 Cd1 O4 89.98(12) 2_566 2_576
O3 Cd1 O4 154.28(11) . 2_576
O2 Cd1 O4 86.00(12) 1_565 2_576
N1 Cd1 Cd1 174.42(8) . 2_576
O1 Cd1 Cd1 85.55(8) 2_566 2_576
O3 Cd1 Cd1 72.15(8) . 2_576
O2 Cd1 Cd1 68.46(8) 1_565 2_576
O4 Cd1 Cd1 82.22(8) 2_576 2_576
C1 N1 C3 104.6(3) . .
C1 N1 Cd1 127.1(3) . .
C3 N1 Cd1 128.2(2) . .
H1A O1W H1B 117.6 . .
C10 O3 Cd1 138.4(3) . .
C7 C6 C5 121.9(4) . .
C7 C6 H6A 119.1 . .
C5 C6 H6A 119.1 . .
C6 C7 C2 117.1(4) . .
C6 C7 H7A 121.5 . .
C2 C7 H7A 121.5 . .
N2 C2 C7 132.2(4) . .
N2 C2 C3 105.9(3) . .
C7 C2 C3 121.9(4) . .
C4 C3 C2 120.8(3) . .
C4 C3 N1 130.5(4) . .
C2 C3 N1 108.7(3) . .
C3 C4 C5 117.6(4) . .
C3 C4 H4A 121.2 . .
C5 C4 H4A 121.2 . .
C4 C5 C6 120.7(3) . .
C4 C5 C9 120.2(3) . .
C6 C5 C9 119.1(3) . .
N1 C1 N2 112.8(3) . .
N1 C1 C8 125.6(4) . .
N2 C1 C8 121.6(3) . .
C1 C8 H8A 109.5 . .
C1 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C1 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
O3 C10 O4 124.8(4) . .
O3 C10 C11 117.8(4) . .
O4 C10 C11 117.4(4) . .
C10 C11 C12 109.9(4) . .
C10 C11 H11A 109.7 . .
C12 C11 H11A 109.7 . .
C10 C11 H11B 109.7 . .
C12 C11 H11B 109.7 . .
H11A C11 H11B 108.2 . .
C12 C12 C11 111.0(6) 2_567 .
C12 C12 H12A 109.4 2_567 .
C11 C12 H12A 109.4 . .
C12 C12 H12B 109.4 2_567 .
C11 C12 H12B 109.4 . .
H12A C12 H12B 108.0 . .
C1 N2 C2 108.1(3) . .
C1 N2 H2A 126.0 . .
C2 N2 H2A 126.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O4 C10 1.273(5) .
O4 Cd1 2.268(3) 2_576
O2 C9 1.258(5) .
O2 Cd1 2.260(3) 1_545
O1 C9 1.252(5) .
O1 Cd1 2.225(3) 2_566
C9 C5 1.503(5) .
Cd1 N1 2.208(3) .
Cd1 O1 2.225(3) 2_566
Cd1 O3 2.242(3) .
Cd1 O2 2.260(3) 1_565
Cd1 O4 2.268(3) 2_576
Cd1 Cd1 3.2182(6) 2_576
N1 C1 1.336(5) .
N1 C3 1.413(5) .
O1W H1A 0.8510 .
O1W H1B 0.8497 .
O3 C10 1.242(5) .
C6 C7 1.375(6) .
C6 C5 1.407(6) .
C6 H6A 0.9500 .
C7 C2 1.388(6) .
C7 H7A 0.9500 .
C2 N2 1.374(5) .
C2 C3 1.401(5) .
C3 C4 1.388(5) .
C4 C5 1.393(5) .
C4 H4A 0.9500 .
C1 N2 1.341(5) .
C1 C8 1.502(5) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C10 C11 1.515(5) .
C11 C12 1.564(7) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C12 1.500(11) 2_567
C12 H12A 0.9900 .
C12 H12B 0.9900 .
N2 H2A 0.8800 .
