#------------------------------------------------------------------------------
#$Date: 2016-02-17 16:02:03 +0200 (Wed, 17 Feb 2016) $
#$Revision: 176634 $
#$URL: svn://www.crystallography.net/cod/cif/2/24/14/2241425.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_2241425
loop_
_publ_author_name
'Stromyer, Michael L.'
'Lilly, Cassandra P.'
'Dillner, Adam J.'
'Knaust, Jacqueline M.'
_publ_section_title
;
 Crystal structures of [Ln(NO₃)₃(μ₂-bpydo)₂], where
 Ln = Ce, Pr or Nd, and bpydo = 4,4'-bipyridine
 N,N'-dioxide: layered coordination networks containing 4⁴
 grids
;
_journal_coeditor_code           WM5242
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              25
_journal_page_last               30
_journal_paper_doi               10.1107/S205698901502318X
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Nd (N O3)3 (C10 H8 N2 O2)2]'
_chemical_formula_moiety         'C20 H16 N7 Nd O13'
_chemical_formula_sum            'C20 H16 N7 Nd O13'
_chemical_formula_weight         706.64
_chemical_name_systematic
'Poly[[tris(nitrato-κ²O,O')neodymium(III)]-bis(μ-4,4'-bipyridine N,N'-dioxide-κ²N:N'}]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 106.0650(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.7422(10)
_cell_length_b                   13.3035(5)
_cell_length_c                   13.7804(5)
_cell_measurement_reflns_used    8852
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.442
_cell_measurement_theta_min      2.542
_cell_volume                     4711.1(3)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
X-SEED (Barbour, 2001)
;
_computing_publication_material
;
X-SEED (Barbour, 2001)
;
_computing_structure_refinement
;
SHELXL2014  (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type  'Bruker D8 Quest CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1151
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            47148
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.508
_diffrn_reflns_theta_min         2.159
_exptl_absorpt_coefficient_mu    2.292
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.6815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.993
_exptl_crystal_description       block
_exptl_crystal_F_000             2792
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.488
_refine_diff_density_min         -1.286
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         8277
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1234
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0161P)²+13.5513P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0557
_refine_ls_wR_factor_ref         0.0666
_reflns_number_gt                5419
_reflns_number_total             8277
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            wm5242sup1.cif
_cod_data_source_block           III
_cod_depositor_comments
;Adding full bibliography for 2241423--2241425.cif.

 Adding full bibliography for 2241423--2241425.cif.
;
_cod_database_code               2241425
_cod_database_fobs_code          2241425
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Nd Nd1 0.12681(2) 0.27502(2) 0.66431(2) 0.00728(4) Uani d 1
O O1 0.14904(8) 1.13013(15) 0.78718(16) 0.0116(5) Uani d 1
O O2 0.07574(8) 0.41599(15) 0.70766(16) 0.0130(5) Uani d 1
O O3 0.17968(8) 0.33233(15) 0.83003(15) 0.0111(4) Uani d 1
O O4 0.54422(8) 0.28373(16) 1.18789(15) 0.0104(4) Uani d 1
O O5 0.19319(10) 0.40971(18) 0.65362(18) 0.0251(6) Uani d 1
O O6 0.12057(10) 0.42656(17) 0.53782(19) 0.0236(6) Uani d 1
O O7 0.18928(11) 0.50787(17) 0.5251(2) 0.0317(7) Uani d 1
O O8 0.21193(9) 0.18587(18) 0.66255(16) 0.0190(5) Uani d 1
O O9 0.16865(8) 0.24311(15) 0.51655(16) 0.0139(5) Uani d 1
O O10 0.23559(9) 0.14500(17) 0.52853(17) 0.0187(5) Uani d 1
O O11 0.05854(8) 0.25293(15) 0.49154(16) 0.0136(5) Uani d 1
O O12 0.09612(8) 0.11469(16) 0.55686(16) 0.0120(5) Uani d 1
O O13 0.03619(9) 0.11085(17) 0.41220(17) 0.0198(5) Uani d 1
N N1 0.14002(10) 1.03179(18) 0.77624(18) 0.0092(5) Uani d 1
N N2 0.08697(10) 0.51388(19) 0.7183(2) 0.0113(6) Uani d 1
N N3 0.23077(10) 0.32610(19) 0.87052(18) 0.0094(5) Uani d 1
N N4 0.49563(9) 0.28710(19) 1.12926(17) 0.0094(5) Uani d 1
N N5 0.16807(13) 0.4492(2) 0.5712(2) 0.0228(7) Uani d 1
N N6 0.20618(10) 0.19050(19) 0.56738(19) 0.0125(6) Uani d 1
N N7 0.06299(10) 0.1590(2) 0.48487(19) 0.0124(6) Uani d 1
C C1 0.18004(12) 0.9658(2) 0.7982(2) 0.0123(6) Uani d 1
H H1 0.2148 0.9899 0.8201 0.015 Uiso calc 1
C C2 0.17080(12) 0.8640(2) 0.7892(2) 0.0120(6) Uani d 1
H H2 0.1993 0.8185 0.8059 0.014 Uiso calc 1
C C3 0.12022(12) 0.8270(2) 0.7557(2) 0.0097(6) Uani d 1
C C4 0.07995(12) 0.8974(2) 0.7348(2) 0.0117(6) Uani d 1
H H4 0.0449 0.8751 0.7123 0.014 Uiso calc 1
C C5 0.09037(12) 0.9987(2) 0.7464(2) 0.0121(6) Uani d 1
H H5 0.0625 1.0455 0.7334 0.015 Uiso calc 1
C C6 0.05363(13) 0.5813(2) 0.6616(2) 0.0144(7) Uani d 1
H H6 0.0230 0.5584 0.6133 0.017 Uiso calc 1
C C7 0.06354(12) 0.6827(2) 0.6730(2) 0.0137(7) Uani d 1
H H7 0.0396 0.7293 0.6329 0.016 Uiso calc 1
C C8 0.10854(11) 0.7181(2) 0.7431(2) 0.0099(6) Uani d 1
C C9 0.14192(13) 0.6463(2) 0.8007(2) 0.0147(7) Uani d 1
H H9 0.1729 0.6671 0.8491 0.018 Uiso calc 1
C C10 0.13017(13) 0.5451(2) 0.7879(3) 0.0168(7) Uani d 1
H H10 0.1528 0.4970 0.8287 0.020 Uiso calc 1
C C11 0.25859(12) 0.4103(2) 0.9057(2) 0.0109(6) Uani d 1
H H11 0.2419 0.4740 0.8964 0.013 Uiso calc 1
C C12 0.31067(12) 0.4040(2) 0.9544(2) 0.0115(6) Uani d 1
H H12 0.3295 0.4633 0.9803 0.014 Uiso calc 1
C C13 0.33621(12) 0.3117(2) 0.9664(2) 0.0099(6) Uani d 1
C C14 0.30682(11) 0.2278(2) 0.9260(2) 0.0111(6) Uani d 1
H H14 0.3232 0.1639 0.9307 0.013 Uiso calc 1
C C15 0.25439(12) 0.2359(2) 0.8795(2) 0.0117(6) Uani d 1
H H15 0.2348 0.1776 0.8536 0.014 Uiso calc 1
C C16 0.47655(12) 0.3749(2) 1.0850(2) 0.0118(6) Uani d 1
H H16 0.4989 0.4314 1.0915 0.014 Uiso calc 1
C C17 0.42538(12) 0.3837(2) 1.0310(2) 0.0115(6) Uani d 1
H H17 0.4126 0.4459 1.0002 0.014 Uiso calc 1
C C18 0.39187(12) 0.3015(2) 1.0209(2) 0.0101(6) Uani d 1
C C19 0.41335(12) 0.2105(2) 1.0646(2) 0.0113(6) Uani d 1
H H19 0.3920 0.1522 1.0570 0.014 Uiso calc 1
C C20 0.46497(12) 0.2047(2) 1.1181(2) 0.0109(6) Uani d 1
H H20 0.4791 0.1426 1.1474 0.013 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'
Nd Nd -0.1943 3.0179 '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
O4 Nd1 O3 8_455 . 106.54(7)
O4 Nd1 O2 8_455 . 68.50(7)
O3 Nd1 O2 . . 75.84(7)
O4 Nd1 O1 8_455 1_545 73.79(7)
O3 Nd1 O1 . 1_545 69.19(7)
O2 Nd1 O1 . 1_545 117.21(7)
O4 Nd1 O5 8_455 . 153.95(8)
O3 Nd1 O5 . . 66.72(7)
O2 Nd1 O5 . . 85.50(8)
O1 Nd1 O5 1_545 . 122.38(8)
O4 Nd1 O8 8_455 . 133.41(7)
O3 Nd1 O8 . . 82.44(7)
O2 Nd1 O8 . . 153.59(7)
O1 Nd1 O8 1_545 . 67.03(7)
O5 Nd1 O8 . . 72.07(8)
O4 Nd1 O11 8_455 . 69.68(7)
O3 Nd1 O11 . . 166.35(6)
O2 Nd1 O11 . . 90.70(7)
O1 Nd1 O11 1_545 . 120.39(6)
O5 Nd1 O11 . . 110.58(7)
O8 Nd1 O11 . . 109.88(7)
O4 Nd1 O12 8_455 . 70.06(7)
O3 Nd1 O12 . . 142.80(7)
O2 Nd1 O12 . . 130.40(7)
O1 Nd1 O12 1_545 . 74.57(6)
O5 Nd1 O12 . . 131.16(7)
O8 Nd1 O12 . . 75.92(7)
O11 Nd1 O12 . . 49.47(6)
O4 Nd1 O9 8_455 . 130.37(7)
O3 Nd1 O9 . . 121.01(7)
O2 Nd1 O9 . . 133.70(7)
O1 Nd1 O9 1_545 . 109.03(7)
O5 Nd1 O9 . . 67.36(7)
O8 Nd1 O9 . . 49.27(7)
O11 Nd1 O9 . . 67.02(7)
O12 Nd1 O9 . . 63.80(7)
O4 Nd1 O6 8_455 . 115.92(7)
O3 Nd1 O6 . . 107.00(7)
O2 Nd1 O6 . . 69.17(7)
O1 Nd1 O6 1_545 . 170.26(7)
O5 Nd1 O6 . . 49.03(8)
O8 Nd1 O6 . . 103.89(7)
O11 Nd1 O6 . . 65.12(7)
O12 Nd1 O6 . . 107.37(7)
O9 Nd1 O6 . . 64.68(7)
O4 Nd1 N5 8_455 . 139.01(8)
O3 Nd1 N5 . . 88.42(8)
O2 Nd1 N5 . . 79.15(7)
O1 Nd1 N5 1_545 . 146.02(8)
O5 Nd1 N5 . . 24.61(8)
O8 Nd1 N5 . . 85.48(8)
O11 Nd1 N5 . . 86.77(8)
O12 Nd1 N5 . . 119.07(7)
O9 Nd1 N5 . . 60.38(7)
O6 Nd1 N5 . . 24.79(8)
N1 O1 Nd1 . 1_565 132.26(17)
N2 O2 Nd1 . . 129.77(17)
N3 O3 Nd1 . . 129.30(16)
N4 O4 Nd1 . 8_556 134.20(16)
N5 O5 Nd1 . . 97.97(19)
N5 O6 Nd1 . . 93.92(19)
N6 O8 Nd1 . . 97.58(17)
N6 O9 Nd1 . . 95.95(16)
N7 O11 Nd1 . . 97.07(17)
N7 O12 Nd1 . . 96.06(16)
O1 N1 C5 . . 119.2(2)
O1 N1 C1 . . 120.4(2)
C5 N1 C1 . . 120.4(3)
O2 N2 C10 . . 120.1(3)
O2 N2 C6 . . 119.4(3)
C10 N2 C6 . . 120.4(3)
O3 N3 C15 . . 119.8(2)
O3 N3 C11 . . 119.8(2)
C15 N3 C11 . . 120.4(3)
O4 N4 C16 . . 119.2(2)
O4 N4 C20 . . 120.2(2)
C16 N4 C20 . . 120.6(3)
O7 N5 O6 . . 121.4(3)
O7 N5 O5 . . 121.2(3)
O6 N5 O5 . . 117.4(3)
O7 N5 Nd1 . . 168.5(2)
O6 N5 Nd1 . . 61.29(16)
O5 N5 Nd1 . . 57.42(15)
O10 N6 O9 . . 122.5(3)
O10 N6 O8 . . 120.9(3)
O9 N6 O8 . . 116.5(2)
O13 N7 O11 . . 121.8(3)
O13 N7 O12 . . 120.8(3)
O11 N7 O12 . . 117.4(2)
N1 C1 C2 . . 120.5(3)
N1 C1 H1 . . 119.7
C2 C1 H1 . . 119.7
C1 C2 C3 . . 120.8(3)
C1 C2 H2 . . 119.6
C3 C2 H2 . . 119.6
C2 C3 C4 . . 117.0(3)
C2 C3 C8 . . 122.6(3)
C4 C3 C8 . . 120.4(3)
C5 C4 C3 . . 120.9(3)
C5 C4 H4 . . 119.6
C3 C4 H4 . . 119.6
N1 C5 C4 . . 120.4(3)
N1 C5 H5 . . 119.8
C4 C5 H5 . . 119.8
N2 C6 C7 . . 120.6(3)
N2 C6 H6 . . 119.7
C7 C6 H6 . . 119.7
C6 C7 C8 . . 120.7(3)
C6 C7 H7 . . 119.7
C8 C7 H7 . . 119.7
C9 C8 C7 . . 117.1(3)
C9 C8 C3 . . 121.4(3)
C7 C8 C3 . . 121.5(3)
C10 C9 C8 . . 120.5(3)
C10 C9 H9 . . 119.8
C8 C9 H9 . . 119.8
N2 C10 C9 . . 120.7(3)
N2 C10 H10 . . 119.6
C9 C10 H10 . . 119.6
N3 C11 C12 . . 120.4(3)
N3 C11 H11 . . 119.8
C12 C11 H11 . . 119.8
C11 C12 C13 . . 120.7(3)
C11 C12 H12 . . 119.7
C13 C12 H12 . . 119.7
C14 C13 C12 . . 117.2(3)
C14 C13 C18 . . 120.6(3)
C12 C13 C18 . . 122.2(3)
C15 C14 C13 . . 121.0(3)
C15 C14 H14 . . 119.5
C13 C14 H14 . . 119.5
N3 C15 C14 . . 120.3(3)
N3 C15 H15 . . 119.8
C14 C15 H15 . . 119.8
N4 C16 C17 . . 120.9(3)
N4 C16 H16 . . 119.5
C17 C16 H16 . . 119.5
C16 C17 C18 . . 120.3(3)
C16 C17 H17 . . 119.8
C18 C17 H17 . . 119.8
C17 C18 C19 . . 117.3(3)
C17 C18 C13 . . 120.5(3)
C19 C18 C13 . . 122.2(3)
C20 C19 C18 . . 120.6(3)
C20 C19 H19 . . 119.7
C18 C19 H19 . . 119.7
N4 C20 C19 . . 120.2(3)
N4 C20 H20 . . 119.9
C19 C20 H20 . . 119.9
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Nd1 O4 8_455 2.448(2)
Nd1 O3 . 2.451(2)
Nd1 O2 . 2.488(2)
Nd1 O1 1_545 2.526(2)
Nd1 O5 . 2.555(2)
Nd1 O8 . 2.573(2)
Nd1 O11 . 2.585(2)
Nd1 O12 . 2.597(2)
Nd1 O9 . 2.615(2)
Nd1 O6 . 2.640(2)
O1 N1 . 1.331(3)
O1 Nd1 1_565 2.526(2)
O2 N2 . 1.335(3)
O3 N3 . 1.328(3)
O4 N4 . 1.328(3)
O4 Nd1 8_556 2.448(2)
O5 N5 . 1.263(4)
O6 N5 . 1.262(4)
O7 N5 . 1.238(3)
O8 N6 . 1.279(3)
O9 N6 . 1.264(3)
O10 N6 . 1.227(3)
O11 N7 . 1.261(3)
O12 N7 . 1.277(3)
O13 N7 . 1.237(3)
N1 C5 . 1.351(4)
N1 C1 . 1.352(4)
N2 C10 . 1.347(4)
N2 C6 . 1.350(4)
N3 C15 . 1.346(4)
N3 C11 . 1.358(4)
N4 C16 . 1.351(4)
N4 C20 . 1.352(4)
C1 C2 . 1.375(4)
C1 H1 . 0.9500
C2 C3 . 1.393(4)
C2 H2 . 0.9500
C3 C4 . 1.396(4)
C3 C8 . 1.482(4)
C4 C5 . 1.376(4)
C4 H4 . 0.9500
C5 H5 . 0.9500
C6 C7 . 1.377(4)
C6 H6 . 0.9500
C7 C8 . 1.399(4)
C7 H7 . 0.9500
C8 C9 . 1.396(4)
C9 C10 . 1.383(4)
C9 H9 . 0.9500
C10 H10 . 0.9500
C11 C12 . 1.371(4)
C11 H11 . 0.9500
C12 C13 . 1.393(4)
C12 H12 . 0.9500
C13 C14 . 1.389(4)
C13 C18 . 1.476(4)
C14 C15 . 1.375(4)
C14 H14 . 0.9500
C15 H15 . 0.9500
C16 C17 . 1.370(4)
C16 H16 . 0.9500
C17 C18 . 1.395(4)
C17 H17 . 0.9500
C18 C19 . 1.403(4)
C19 C20 . 1.376(4)
C19 H19 . 0.9500
C20 H20 . 0.9500
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
C1 H1 O5 4_556 0.95 2.61 3.353(4) 135.0
C4 H4 O13 5_566 0.95 2.37 3.206(4) 146.5
C5 H5 O4 8_465 0.95 2.37 3.163(4) 140.6
C9 H9 O9 6_566 0.95 2.63 3.216(4) 120.5
C9 H9 O10 4_556 0.95 2.58 3.464(4) 155.9
C10 H10 O3 . 0.95 2.30 3.110(4) 142.3
C10 H10 O7 6_566 0.95 2.61 3.289(4) 128.6
C11 H11 O10 4_556 0.95 2.50 3.243(4) 134.8
C14 H14 O7 4_546 0.95 2.21 2.998(4) 139.1
C15 H15 O1 1_545 0.95 2.31 3.091(4) 139.2
C16 H16 O13 4_556 0.95 2.56 3.159(4) 121.2
C17 H17 O12 4_556 0.95 2.37 3.295(4) 164.8
C20 H20 O2 8_556 0.95 2.61 3.294(4) 129.7
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_4
_geom_torsion
_geom_torsion_publ_flag
Nd1 O3 O4 Nd1 8_556 4.87(14) no
Nd1 O2 O1 Nd1 1_565 91.75(11) no
