#------------------------------------------------------------------------------
#$Date: 2018-10-12 15:20:27 +0300 (Fri, 12 Oct 2018) $
#$Revision: 211404 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/77/2227763.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_2227763
loop_
_publ_author_name
'Bartholomä, Mark'
'Cheung, Hoi'
'Zubieta, Jon'
_publ_section_title
;
 [μ-N,N,N',N'-Tetrakis(2-pyridylmethyl)butane-1,4-diamine]bis[dinitratocadmium(II)]
;
_journal_coeditor_code           LH5105
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1197
_journal_paper_doi               10.1107/S1600536810034549
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cd2 (N O3)4 (C28 H32 N6)]'
_chemical_formula_moiety         'C28 H32 Cd2 N10 O12'
_chemical_formula_sum            'C28 H32 Cd2 N10 O12'
_chemical_formula_weight         925.44
_chemical_name_systematic
;\
[μ-N,N,N',N'-Tetrakis(2-pyridylmethyl)butane-\
1,4-diamine]bis[dinitratocadmium(II)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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                107.488(2)
_cell_angle_beta                 96.767(2)
_cell_angle_gamma                104.631(2)
_cell_formula_units_Z            1
_cell_length_a                   8.0548(8)
_cell_length_b                   8.7010(8)
_cell_length_c                   13.2566(13)
_cell_measurement_reflns_used    5752
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.38
_cell_measurement_theta_min      2.54
_cell_volume                     838.30(14)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART APEX'
_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  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0286
_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       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8382
_diffrn_reflns_theta_full        28.08
_diffrn_reflns_theta_max         28.08
_diffrn_reflns_theta_min         1.65
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.347
_exptl_absorpt_correction_T_max  0.8999
_exptl_absorpt_correction_T_min  0.5642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             462
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.006
_refine_diff_density_min         -0.496
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4043
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0296
_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)+(0.0286P)²+0.8284P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0690
_reflns_number_gt                3912
_reflns_number_total             4043
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh5105.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Correcting the _chemical_name_systematic data item value by moving the
 opening angle bracket symbol '<' to the correct position after consulting
 the original publication.

 Antanas Vaitkus,
 2018-10-12
;
_cod_database_code               2227763
_cod_database_fobs_code          2227763
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd1 0.37059(2) 0.85996(2) 0.212593(14) 0.01675(6) Uani d . 1 . .
O O1 0.4785(3) 0.7640(3) 0.05839(16) 0.0335(5) Uani d . 1 . .
O O2 0.2104(3) 0.6092(3) 0.03615(16) 0.0270(4) Uani d . 1 . .
O O3 0.3515(3) 0.5592(3) -0.09358(19) 0.0511(7) Uani d . 1 . .
O O4 0.5248(3) 1.1197(3) 0.39807(18) 0.0347(5) Uani d . 1 . .
O O5 0.6551(3) 1.0276(3) 0.27055(17) 0.0347(5) Uani d . 1 . .
O O6 0.7985(3) 1.2505(3) 0.41010(18) 0.0356(5) Uani d . 1 . .
N N1 0.0990(3) 0.8167(2) 0.27756(16) 0.0158(4) Uani d . 1 . .
N N2 0.2297(3) 1.0238(3) 0.15892(16) 0.0186(4) Uani d . 1 . .
N N3 0.3643(3) 0.6590(3) 0.28768(16) 0.0189(4) Uani d . 1 . .
N N4 0.3458(3) 0.6419(3) -0.00139(19) 0.0269(5) Uani d . 1 . .
N N5 0.6610(3) 1.1361(3) 0.36162(18) 0.0221(4) Uani d . 1 . .
C C1 0.0530(3) 0.6391(3) 0.2732(2) 0.0207(5) Uani d . 1 . .
H H1A -0.0030 0.5639 0.1979 0.025 Uiso calc R 1 . .
H H1B -0.0335 0.6213 0.3190 0.025 Uiso calc R 1 . .
C C2 0.2108(3) 0.5907(3) 0.31117(19) 0.0194(5) Uani d . 1 . .
C C3 0.1947(4) 0.4684(3) 0.3606(2) 0.0245(5) Uani d . 1 . .
H H3A 0.0869 0.4226 0.3787 0.029 Uiso calc R 1 . .
C C4 0.3379(4) 0.4149(3) 0.3827(2) 0.0276(6) Uani d . 1 . .
H H4A 0.3289 0.3310 0.4158 0.033 Uiso calc R 1 . .
C C5 0.4951(4) 0.4839(3) 0.3566(2) 0.0273(6) Uani d . 1 . .
H H5 0.5944 0.4475 0.3706 0.033 Uiso calc R 1 . .
C C6 0.5034(4) 0.6068(3) 0.3099(2) 0.0238(5) Uani d . 1 . .
H H6A 0.6109 0.6562 0.2928 0.029 Uiso calc R 1 . .
C C7 -0.0241(3) 0.8446(3) 0.19778(19) 0.0192(5) Uani d . 1 . .
H H7A -0.1265 0.8629 0.2287 0.023 Uiso calc R 1 . .
H H7B -0.0672 0.7419 0.1322 0.023 Uiso calc R 1 . .
C C8 0.0606(3) 0.9957(3) 0.16622(18) 0.0175(5) Uani d . 1 . .
C C9 -0.0369(3) 1.0924(3) 0.13757(19) 0.0203(5) Uani d . 1 . .
H H9 -0.1557 1.0729 0.1446 0.024 Uiso calc R 1 . .
C C10 0.0413(4) 1.2182(3) 0.0984(2) 0.0229(5) Uani d . 1 . .
H H10 -0.0244 1.2841 0.0772 0.028 Uiso calc R 1 . .
C C11 0.2153(4) 1.2464(3) 0.0906(2) 0.0225(5) Uani d . 1 . .
H H11 0.2712 1.3318 0.0641 0.027 Uiso calc R 1 . .
C C12 0.3059(3) 1.1477(3) 0.1222(2) 0.0208(5) Uani d . 1 . .
H H12 0.4260 1.1675 0.1180 0.025 Uiso calc R 1 . .
C C13 0.1306(3) 0.9396(3) 0.38864(18) 0.0167(4) Uani d . 1 . .
H H13A 0.1702 1.0550 0.3854 0.020 Uiso calc R 1 . .
H H13B 0.2283 0.9253 0.4341 0.020 Uiso calc R 1 . .
C C14 -0.0244(3) 0.9281(3) 0.44558(19) 0.0194(5) Uani d . 1 . .
H H14A -0.1265 0.9347 0.3994 0.023 Uiso calc R 1 . .
H H14B -0.0579 0.8180 0.4571 0.023 Uiso calc R 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
_geom_angle_publ_flag
N2 Cd1 N3 . . 148.10(8) ?
N2 Cd1 O5 . . 103.49(8) ?
N3 Cd1 O5 . . 103.16(8) ?
N2 Cd1 O1 . . 98.56(8) ?
N3 Cd1 O1 . . 103.09(8) ?
O5 Cd1 O1 . . 79.90(7) ?
N2 Cd1 N1 . . 74.12(7) ?
N3 Cd1 N1 . . 74.27(7) ?
O5 Cd1 N1 . . 139.43(7) ?
O1 Cd1 N1 . . 140.62(7) ?
N4 O1 Cd1 . . 100.89(15) ?
N5 O5 Cd1 . . 105.38(15) ?
C1 N1 C7 . . 112.91(19) ?
C1 N1 C13 . . 113.20(19) ?
C7 N1 C13 . . 113.10(19) ?
C1 N1 Cd1 . . 104.04(14) ?
C7 N1 Cd1 . . 103.73(14) ?
C13 N1 Cd1 . . 108.92(13) ?
C8 N2 C12 . . 119.4(2) ?
C8 N2 Cd1 . . 116.61(16) ?
C12 N2 Cd1 . . 123.99(17) ?
C6 N3 C2 . . 119.9(2) ?
C6 N3 Cd1 . . 123.75(17) ?
C2 N3 Cd1 . . 116.38(17) ?
O3 N4 O2 . . 121.4(2) ?
O3 N4 O1 . . 120.3(2) ?
O2 N4 O1 . . 118.3(2) ?
O6 N5 O4 . . 122.7(2) ?
O6 N5 O5 . . 120.0(2) ?
O4 N5 O5 . . 117.3(2) ?
N1 C1 C2 . . 112.7(2) ?
N1 C1 H1A . . 109.0 ?
C2 C1 H1A . . 109.0 ?
N1 C1 H1B . . 109.0 ?
C2 C1 H1B . . 109.0 ?
H1A C1 H1B . . 107.8 ?
N3 C2 C3 . . 120.8(2) ?
N3 C2 C1 . . 117.8(2) ?
C3 C2 C1 . . 121.2(2) ?
C4 C3 C2 . . 119.0(3) ?
C4 C3 H3A . . 120.5 ?
C2 C3 H3A . . 120.5 ?
C3 C4 C5 . . 119.9(2) ?
C3 C4 H4A . . 120.1 ?
C5 C4 H4A . . 120.1 ?
C6 C5 C4 . . 118.3(3) ?
C6 C5 H5 . . 120.9 ?
C4 C5 H5 . . 120.9 ?
N3 C6 C5 . . 122.2(3) ?
N3 C6 H6A . . 118.9 ?
C5 C6 H6A . . 118.9 ?
N1 C7 C8 . . 112.38(19) ?
N1 C7 H7A . . 109.1 ?
C8 C7 H7A . . 109.1 ?
N1 C7 H7B . . 109.1 ?
C8 C7 H7B . . 109.1 ?
H7A C7 H7B . . 107.9 ?
N2 C8 C9 . . 121.2(2) ?
N2 C8 C7 . . 117.4(2) ?
C9 C8 C7 . . 121.2(2) ?
C8 C9 C10 . . 119.3(2) ?
C8 C9 H9 . . 120.4 ?
C10 C9 H9 . . 120.4 ?
C11 C10 C9 . . 119.4(2) ?
C11 C10 H10 . . 120.3 ?
C9 C10 H10 . . 120.3 ?
C12 C11 C10 . . 118.4(2) ?
C12 C11 H11 . . 120.8 ?
C10 C11 H11 . . 120.8 ?
N2 C12 C11 . . 122.3(2) ?
N2 C12 H12 . . 118.8 ?
C11 C12 H12 . . 118.8 ?
N1 C13 C14 . . 116.85(19) ?
N1 C13 H13A . . 108.1 ?
C14 C13 H13A . . 108.1 ?
N1 C13 H13B . . 108.1 ?
C14 C13 H13B . . 108.1 ?
H13A C13 H13B . . 107.3 ?
C14 C14 C13 2_576 . 110.4(2) ?
C14 C14 H14A 2_576 . 109.6 ?
C13 C14 H14A . . 109.6 ?
C14 C14 H14B 2_576 . 109.6 ?
C13 C14 H14B . . 109.6 ?
H14A C14 H14B . . 108.1 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 N2 . 2.250(2) y
Cd1 N3 . 2.251(2) y
Cd1 O5 . 2.279(2) y
Cd1 O1 . 2.322(2) y
Cd1 O2 . 2.588(2) y
Cd1 O4 . 2.687(2) y
Cd1 N1 . 2.427(2) y
O1 N4 . 1.273(3) ?
O2 N4 . 1.254(3) ?
O3 N4 . 1.231(3) ?
O4 N5 . 1.243(3) ?
O5 N5 . 1.276(3) ?
O6 N5 . 1.233(3) ?
N1 C1 . 1.477(3) ?
N1 C7 . 1.479(3) ?
N1 C13 . 1.485(3) ?
N2 C8 . 1.342(3) ?
N2 C12 . 1.351(3) ?
N3 C6 . 1.344(3) ?
N3 C2 . 1.345(3) ?
C1 C2 . 1.514(4) ?
C1 H1A . 0.9900 ?
C1 H1B . 0.9900 ?
C2 C3 . 1.396(4) ?
C3 C4 . 1.381(4) ?
C3 H3A . 0.9500 ?
C4 C5 . 1.389(4) ?
C4 H4A . 0.9500 ?
C5 C6 . 1.379(4) ?
C5 H5 . 0.9500 ?
C6 H6A . 0.9500 ?
C7 C8 . 1.521(3) ?
C7 H7A . 0.9900 ?
C7 H7B . 0.9900 ?
C8 C9 . 1.387(3) ?
C9 C10 . 1.391(4) ?
C9 H9 . 0.9500 ?
C10 C11 . 1.382(4) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.381(4) ?
C11 H11 . 0.9500 ?
C12 H12 . 0.9500 ?
C13 C14 . 1.530(3) ?
C13 H13A . 0.9900 ?
C13 H13B . 0.9900 ?
C14 C14 2_576 1.528(5) ?
C14 H14A . 0.9900 ?
C14 H14B . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N2 Cd1 O1 N4 . . . . -82.99(18) ?
N3 Cd1 O1 N4 . . . . 73.42(18) ?
O5 Cd1 O1 N4 . . . . 174.73(19) ?
N1 Cd1 O1 N4 . . . . -7.6(2) ?
N2 Cd1 O5 N5 . . . . 74.64(18) ?
N3 Cd1 O5 N5 . . . . -87.67(18) ?
O1 Cd1 O5 N5 . . . . 171.11(18) ?
N1 Cd1 O5 N5 . . . . -6.6(2) ?
N2 Cd1 N1 C1 . . . . 147.56(15) ?
N3 Cd1 N1 C1 . . . . -28.13(14) ?
O5 Cd1 N1 C1 . . . . -120.12(16) ?
O1 Cd1 N1 C1 . . . . 63.46(19) ?
N2 Cd1 N1 C7 . . . . 29.25(14) ?
N3 Cd1 N1 C7 . . . . -146.43(15) ?
O5 Cd1 N1 C7 . . . . 121.57(16) ?
O1 Cd1 N1 C7 . . . . -54.85(19) ?
N2 Cd1 N1 C13 . . . . -91.45(15) ?
N3 Cd1 N1 C13 . . . . 92.86(15) ?
O5 Cd1 N1 C13 . . . . 0.9(2) ?
O1 Cd1 N1 C13 . . . . -175.55(14) ?
N3 Cd1 N2 C8 . . . . -5.2(3) ?
O5 Cd1 N2 C8 . . . . -151.19(16) ?
O1 Cd1 N2 C8 . . . . 127.22(17) ?
N1 Cd1 N2 C8 . . . . -13.12(16) ?
N3 Cd1 N2 C12 . . . . 173.73(17) ?
O5 Cd1 N2 C12 . . . . 27.8(2) ?
O1 Cd1 N2 C12 . . . . -53.8(2) ?
N1 Cd1 N2 C12 . . . . 165.9(2) ?
N2 Cd1 N3 C6 . . . . -175.28(17) ?
O5 Cd1 N3 C6 . . . . -29.3(2) ?
O1 Cd1 N3 C6 . . . . 53.2(2) ?
N1 Cd1 N3 C6 . . . . -167.4(2) ?
N2 Cd1 N3 C2 . . . . 4.3(3) ?
O5 Cd1 N3 C2 . . . . 150.30(16) ?
O1 Cd1 N3 C2 . . . . -127.20(17) ?
N1 Cd1 N3 C2 . . . . 12.17(16) ?
Cd1 O1 N4 O3 . . . . 178.6(2) ?
Cd1 O1 N4 O2 . . . . -1.2(3) ?
Cd1 O5 N5 O6 . . . . -176.1(2) ?
Cd1 O5 N5 O4 . . . . 4.4(3) ?
C7 N1 C1 C2 . . . . 152.9(2) ?
C13 N1 C1 C2 . . . . -77.0(3) ?
Cd1 N1 C1 C2 . . . . 41.1(2) ?
C6 N3 C2 C3 . . . . 1.3(3) ?
Cd1 N3 C2 C3 . . . . -178.25(17) ?
C6 N3 C2 C1 . . . . -173.2(2) ?
Cd1 N3 C2 C1 . . . . 7.2(3) ?
N1 C1 C2 N3 . . . . -35.6(3) ?
N1 C1 C2 C3 . . . . 149.8(2) ?
N3 C2 C3 C4 . . . . -1.6(4) ?
C1 C2 C3 C4 . . . . 172.8(2) ?
C2 C3 C4 C5 . . . . 0.6(4) ?
C3 C4 C5 C6 . . . . 0.7(4) ?
C2 N3 C6 C5 . . . . 0.0(4) ?
Cd1 N3 C6 C5 . . . . 179.57(19) ?
C4 C5 C6 N3 . . . . -1.0(4) ?
C1 N1 C7 C8 . . . . -154.2(2) ?
C13 N1 C7 C8 . . . . 75.6(2) ?
Cd1 N1 C7 C8 . . . . -42.3(2) ?
C12 N2 C8 C9 . . . . -0.5(3) ?
Cd1 N2 C8 C9 . . . . 178.50(17) ?
C12 N2 C8 C7 . . . . 174.4(2) ?
Cd1 N2 C8 C7 . . . . -6.6(3) ?
N1 C7 C8 N2 . . . . 36.1(3) ?
N1 C7 C8 C9 . . . . -149.0(2) ?
N2 C8 C9 C10 . . . . 1.4(4) ?
C7 C8 C9 C10 . . . . -173.3(2) ?
C8 C9 C10 C11 . . . . -1.2(4) ?
C9 C10 C11 C12 . . . . 0.1(4) ?
C8 N2 C12 C11 . . . . -0.7(4) ?
Cd1 N2 C12 C11 . . . . -179.60(18) ?
C10 C11 C12 N2 . . . . 0.9(4) ?
C1 N1 C13 C14 . . . . -62.6(3) ?
C7 N1 C13 C14 . . . . 67.4(3) ?
Cd1 N1 C13 C14 . . . . -177.82(17) ?
N1 C13 C14 C14 . . . 2_576 -175.1(2) ?
