#------------------------------------------------------------------------------
#$Date: 2016-01-23 04:16:35 +0200 (Sat, 23 Jan 2016) $
#$Revision: 174797 $
#$URL: svn://www.crystallography.net/cod/cif/2/24/15/2241519.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2241519
loop_
_publ_author_name
'Rahn, Ian M.'
'Crawford, Carlos L.'
'Assefa, Zerihun'
'Hendrich, Jeffery'
'Sykora, Richard E.'
_publ_section_title
;
 Crystal structure of
 bis(1,3-diaminopropane-κ²N,N')bis[2-(4-nitrophenyl)acetato-κO]cadmium
;
_journal_coeditor_code           WM5258
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              226
_journal_page_last               228
_journal_paper_doi               10.1107/S2056989016000943
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Cd (C8 H6 N O4)2 (C3 H10 N2)2]'
_chemical_formula_moiety         'C22 H32 Cd N6 O8'
_chemical_formula_sum            'C22 H32 Cd N6 O8'
_chemical_formula_weight         620.94
_chemical_name_systematic
Bis(1,3-diaminopropane-κ²N,N')bis[2-(4-nitrophenyl)acetato-κO]cadmium
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.778(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.6943(5)
_cell_length_b                   11.1227(3)
_cell_length_c                   8.3523(3)
_cell_measurement_reflns_used    3294
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.1000
_cell_measurement_theta_min      2.3440
_cell_volume                     1313.67(8)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2013)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
OLEX2.solve (Bourhis et al.,  2015)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0514
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Agilent Xcalibur Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9750
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.888
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis Pro; Agilent, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.436
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.104
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.258
_refine_ls_extinction_coef       0.0012(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method
;
SHELXL97 (Sheldrick, 2008)
;
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2400
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0248
_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)+(0.0178P)²+0.5991P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0506
_refine_ls_wR_factor_ref         0.0559
_reflns_number_gt                1911
_reflns_number_total             2400
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            wm5258sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1313.67(7)
_cod_database_code               2241519
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Cd Cd1 0.5000 0.5000 1.0000 0.03617(10) Uani d 1
O O1 0.62078(12) 0.49421(16) 0.8639(2) 0.0497(5) Uani d 1
C C9 0.30006(17) 0.5182(2) 0.7208(3) 0.0405(6) Uani d 1
H H9A 0.2571 0.5602 0.6291 0.049 Uiso calc 1
H H9B 0.2751 0.5245 0.8167 0.049 Uiso calc 1
O O2 0.57547(14) 0.35381(19) 0.6686(2) 0.0639(6) Uani d 1
C C1 0.63446(17) 0.4232(2) 0.7568(3) 0.0359(6) Uani d 1
N N2 0.44583(14) 0.31282(16) 0.8902(2) 0.0387(5) Uani d 1
H H2A 0.4749 0.2947 0.8113 0.046 Uiso calc 1
H H2B 0.4642 0.2579 0.9717 0.046 Uiso calc 1
C C8 0.84336(18) 0.5357(2) 0.9702(3) 0.0393(6) Uani d 1
H H8 0.8149 0.6073 0.9248 0.047 Uiso calc 1
C C3 0.81242(16) 0.4281(2) 0.8897(3) 0.0339(5) Uani d 1
C C7 0.91540(18) 0.5390(2) 1.1161(3) 0.0386(6) Uani d 1
H H7 0.9355 0.6116 1.1690 0.046 Uiso calc 1
C C6 0.95687(16) 0.4323(2) 1.1816(3) 0.0354(6) Uani d 1
C C4 0.85551(18) 0.3230(2) 0.9607(3) 0.0432(6) Uani d 1
H H4 0.8355 0.2500 0.9089 0.052 Uiso calc 1
C C2 0.73382(17) 0.4241(3) 0.7300(3) 0.0426(6) Uani d 1
H H2C 0.7414 0.3527 0.6682 0.051 Uiso calc 1
H H2D 0.7394 0.4935 0.6628 0.051 Uiso calc 1
N N3 1.03724(15) 0.4348(2) 1.3320(3) 0.0465(6) Uani d 1
C C5 0.92748(19) 0.3240(2) 1.1067(3) 0.0457(7) Uani d 1
H H5 0.9555 0.2526 1.1533 0.055 Uiso calc 1
C C11 0.34305(18) 0.2995(2) 0.8167(3) 0.0502(7) Uani d 1
H H11A 0.3109 0.3124 0.9025 0.060 Uiso calc 1
H H11B 0.3297 0.2180 0.7757 0.060 Uiso calc 1
C C10 0.30436(19) 0.3869(2) 0.6752(3) 0.0482(7) Uani d 1
H H10A 0.3428 0.3806 0.5978 0.058 Uiso calc 1
H H10B 0.2409 0.3613 0.6167 0.058 Uiso calc 1
O O4 1.06568(14) 0.53165(17) 1.3946(2) 0.0551(5) Uani d 1
O O3 1.07278(16) 0.33928(19) 1.3882(3) 0.0844(8) Uani d 1
N N1 0.39369(14) 0.57670(19) 0.7594(2) 0.0432(5) Uani d 1
H H1A 0.3865 0.6561 0.7727 0.052 Uiso calc 1
H H1B 0.4183 0.5668 0.6727 0.052 Uiso calc 1
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 Cd1 O1 . 3_667 180.0
N2 Cd1 O1 . . 90.41(7)
N2 Cd1 O1 . 3_667 89.59(7)
N2 Cd1 O1 3_667 3_667 90.41(7)
N2 Cd1 O1 3_667 . 89.59(7)
N2 Cd1 N2 . 3_667 180.0
N2 Cd1 N1 . 3_667 95.11(7)
N2 Cd1 N1 3_667 . 95.11(7)
N2 Cd1 N1 3_667 3_667 84.89(7)
N2 Cd1 N1 . . 84.89(7)
N1 Cd1 O1 . 3_667 89.42(7)
N1 Cd1 O1 3_667 3_667 90.58(7)
N1 Cd1 O1 3_667 . 89.42(7)
N1 Cd1 O1 . . 90.58(7)
N1 Cd1 N1 . 3_667 180.00(7)
C1 O1 Cd1 . . 130.67(16)
H9A C9 H9B . . 107.9
C10 C9 H9A . . 109.1
C10 C9 H9B . . 109.1
N1 C9 H9A . . 109.1
N1 C9 H9B . . 109.1
N1 C9 C10 . . 112.3(2)
O1 C1 C2 . . 116.4(2)
O2 C1 O1 . . 126.5(2)
O2 C1 C2 . . 117.1(2)
Cd1 N2 H2A . . 108.0
Cd1 N2 H2B . . 108.0
H2A N2 H2B . . 107.3
C11 N2 Cd1 . . 117.10(15)
C11 N2 H2A . . 108.0
C11 N2 H2B . . 108.0
C3 C8 H8 . . 119.3
C7 C8 H8 . . 119.3
C7 C8 C3 . . 121.5(2)
C8 C3 C2 . . 121.6(2)
C4 C3 C8 . . 118.0(2)
C4 C3 C2 . . 120.4(2)
C8 C7 H7 . . 120.7
C6 C7 C8 . . 118.6(2)
C6 C7 H7 . . 120.7
C7 C6 N3 . . 119.3(2)
C5 C6 C7 . . 121.6(2)
C5 C6 N3 . . 119.0(2)
C3 C4 H4 . . 119.2
C5 C4 C3 . . 121.6(2)
C5 C4 H4 . . 119.2
C1 C2 H2C . . 108.8
C1 C2 H2D . . 108.8
C3 C2 C1 . . 113.60(19)
C3 C2 H2C . . 108.8
C3 C2 H2D . . 108.8
H2C C2 H2D . . 107.7
O4 N3 C6 . . 119.0(2)
O4 N3 O3 . . 122.9(2)
O3 N3 C6 . . 118.2(2)
C6 C5 C4 . . 118.7(2)
C6 C5 H5 . . 120.7
C4 C5 H5 . . 120.7
N2 C11 H11A . . 109.1
N2 C11 H11B . . 109.1
N2 C11 C10 . . 112.6(2)
H11A C11 H11B . . 107.8
C10 C11 H11A . . 109.1
C10 C11 H11B . . 109.1
C9 C10 C11 . . 117.0(2)
C9 C10 H10A . . 108.0
C9 C10 H10B . . 108.0
C11 C10 H10A . . 108.0
C11 C10 H10B . . 108.0
H10A C10 H10B . . 107.3
Cd1 N1 H1A . . 109.0
Cd1 N1 H1B . . 109.0
C9 N1 Cd1 . . 113.02(14)
C9 N1 H1A . . 109.0
C9 N1 H1B . . 109.0
H1A N1 H1B . . 107.8
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cd1 O1 3_667 2.3547(17)
Cd1 O1 . 2.3547(17)
Cd1 N2 3_667 2.3265(18)
Cd1 N2 . 2.3265(18)
Cd1 N1 3_667 2.3449(19)
Cd1 N1 . 2.3449(19)
O1 C1 . 1.250(3)
C9 H9A . 0.9700
C9 H9B . 0.9700
C9 C10 . 1.515(3)
C9 N1 . 1.476(3)
O2 C1 . 1.242(3)
C1 C2 . 1.536(3)
N2 H2A . 0.9000
N2 H2B . 0.9000
N2 C11 . 1.475(3)
C8 H8 . 0.9300
C8 C3 . 1.387(3)
C8 C7 . 1.380(3)
C3 C4 . 1.384(3)
C3 C2 . 1.509(3)
C7 H7 . 0.9300
C7 C6 . 1.377(3)
C6 N3 . 1.472(3)
C6 C5 . 1.373(3)
C4 H4 . 0.9300
C4 C5 . 1.379(3)
C2 H2C . 0.9700
C2 H2D . 0.9700
N3 O4 . 1.220(3)
N3 O3 . 1.220(3)
C5 H5 . 0.9300
C11 H11A . 0.9700
C11 H11B . 0.9700
C11 C10 . 1.516(3)
C10 H10A . 0.9700
C10 H10B . 0.9700
N1 H1A . 0.9000
N1 H1B . 0.9000
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N2 H2A O2 . 0.90 2.23 3.029(3) 147.0
N2 H2B O2 4_566 0.90 2.34 3.173(3) 154.5
N1 H1A O2 2_656 0.90 2.29 3.149(3) 159.9
C5 H5 O4 2_747 0.93 2.50 3.253(3) 138.7
C7 H7 O3 2_757 0.93 2.57 3.346(3) 140.7
C10 H10B O3 1_454 0.97 2.69 3.629(3) 162.8
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_site_symmetry_1
_geom_torsion
Cd1 O1 C1 O2 . 17.7(4)
Cd1 O1 C1 C2 . -163.60(16)
Cd1 N2 C11 C10 . 58.8(3)
O1 Cd1 N2 C11 3_667 46.37(18)
O1 Cd1 N2 C11 . -133.63(18)
O1 Cd1 N1 C9 . 135.70(16)
O1 Cd1 N1 C9 3_667 -44.30(16)
O1 C1 C2 C3 . 43.5(3)
O2 C1 C2 C3 . -137.7(2)
N2 Cd1 O1 C1 3_667 -170.6(2)
N2 Cd1 O1 C1 . 9.4(2)
N2 Cd1 N1 C9 . 45.35(16)
N2 Cd1 N1 C9 3_667 -134.65(16)
N2 C11 C10 C9 . -71.0(3)
C8 C3 C4 C5 . -0.3(4)
C8 C3 C2 C1 . -84.5(3)
C8 C7 C6 N3 . 176.6(2)
C8 C7 C6 C5 . -0.8(4)
C3 C8 C7 C6 . 0.1(4)
C3 C4 C5 C6 . -0.4(4)
C7 C8 C3 C4 . 0.5(4)
C7 C8 C3 C2 . -179.9(2)
C7 C6 N3 O4 . -0.5(4)
C7 C6 N3 O3 . 179.8(3)
C7 C6 C5 C4 . 1.0(4)
C4 C3 C2 C1 . 95.2(3)
C2 C3 C4 C5 . -180.0(2)
N3 C6 C5 C4 . -176.5(2)
C5 C6 N3 O4 . 177.1(2)
C5 C6 N3 O3 . -2.6(4)
C10 C9 N1 Cd1 . -65.9(2)
N1 Cd1 O1 C1 3_667 104.5(2)
N1 Cd1 O1 C1 . -75.5(2)
N1 Cd1 N2 C11 3_667 136.92(18)
N1 Cd1 N2 C11 . -43.08(18)
N1 C9 C10 C11 . 76.7(3)

_cod_database_fobs_code 2241519
