#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:43:35 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180352 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/21/7202128.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_7202128
loop_
_publ_author_name
'Kong, Xiang-Jian'
'Ren, Yan-Ping'
'Long, La-Sheng'
'Huang, Rong-Bin'
'Zheng, Lan-Sun'
'Kurmoo, Mohamedally'
_publ_section_title
;
 Influence of reaction conditions on the channel shape of 3d-4f
 heterometallic metal--organic framework
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1309
_journal_paper_doi               10.1039/b804966a
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C18 H28 N4 Nd2 Ni2 O24'
_chemical_formula_weight         1090.34
_chemical_name_systematic
;
?
;
_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                74.789(4)
_cell_angle_beta                 87.820(4)
_cell_angle_gamma                86.685(4)
_cell_formula_units_Z            1
_cell_length_a                   7.1630(16)
_cell_length_b                   8.5771(19)
_cell_length_c                   12.728(3)
_cell_measurement_reflns_used    3846
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.299
_cell_measurement_theta_min      2.582
_cell_volume                     753.1(3)
_computing_cell_refinement       'SHELXTL-Plus (Sheldrick, 1990)'
_computing_data_collection       'SHELXTL-Plus (Sheldrick, 1990)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1990)'
_computing_molecular_graphics    'SHELXTL V.5.0 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4036
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    4.730
_exptl_absorpt_correction_T_max  0.7034
_exptl_absorpt_correction_T_min  0.4831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.404
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.287
_refine_diff_density_min         -1.882
_refine_diff_density_rms         0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         2847
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0667P)²+2.6202P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1011
_reflns_number_gt                2782
_reflns_number_total             2847
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b804966a.txt
_cod_data_source_block           complex7
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7202128
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.20601(2) 0.066780(19) 0.684964(13) 0.00755(5) Uani 1 1 d . . .
Ni1 Ni -0.5000 0.0000 1.0000 0.00840(14) Uani 1 2 d S . .
Ni2 Ni -0.5000 0.5000 0.5000 0.00871(14) Uani 1 2 d S . .
O1 O -0.0500(4) 0.0660(3) 0.8024(2) 0.0202(5) Uani 1 1 d U . .
O2 O -0.2878(4) 0.1139(3) 0.9058(2) 0.0157(6) Uani 1 1 d . . .
C1 C -0.1946(6) -0.1601(5) 0.9119(4) 0.0234(10) Uani 1 1 d . . .
H1A H -0.2025 -0.2068 0.8490 0.028 Uiso 1 1 calc R . .
H1B H -0.0797 -0.2074 0.9514 0.028 Uiso 1 1 calc R . .
C2 C -0.1784(5) 0.0200(5) 0.8703(3) 0.0146(8) Uani 1 1 d . . .
N1 N -0.3583(4) -0.2068(4) 0.9851(2) 0.0118(7) Uani 1 1 d . . .
H1C H -0.3195 -0.2684 1.0530 0.014 Uiso 1 1 calc R . .
C3 C -0.4960(5) -0.2923(4) 0.9422(3) 0.0155(8) Uani 1 1 d . . .
H3A H -0.5693 -0.3588 1.0035 0.019 Uiso 1 1 calc R . .
H3B H -0.4301 -0.3659 0.9033 0.019 Uiso 1 1 calc R . .
C4 C -0.6274(5) -0.1760(4) 0.8653(3) 0.0142(8) Uani 1 1 d . . .
O3 O -0.7344(4) -0.2235(3) 0.8082(2) 0.0150(6) Uani 1 1 d . . .
O4 O -0.6204(4) -0.0261(3) 0.8609(2) 0.0128(6) Uani 1 1 d . . .
O5 O -0.0098(4) 0.2535(3) 0.5742(2) 0.0178(6) Uani 1 1 d . . .
O6 O -0.2655(3) 0.3597(3) 0.4863(2) 0.0136(6) Uani 1 1 d . . .
C5 C -0.1915(5) 0.4370(5) 0.6473(3) 0.0162(8) Uani 1 1 d . . .
H5A H -0.1953 0.3601 0.7204 0.019 Uiso 1 1 calc R . .
H5B H -0.0862 0.5078 0.6450 0.019 Uiso 1 1 calc R . .
C6 C -0.1548(5) 0.3428(4) 0.5630(3) 0.0108(5) Uani 1 1 d U . .
N2 N -0.3676(4) 0.5374(4) 0.6317(2) 0.0112(7) Uani 1 1 d . . .
H2A H -0.3421 0.6460 0.6189 0.013 Uiso 1 1 calc R . .
C7 C -0.5036(5) 0.4930(4) 0.7226(3) 0.0134(8) Uani 1 1 d . . .
H7A H -0.5833 0.5897 0.7265 0.016 Uiso 1 1 calc R . .
H7B H -0.4362 0.4546 0.7919 0.016 Uiso 1 1 calc R . .
C8 C -0.6256(5) 0.3619(4) 0.7089(3) 0.0102(8) Uani 1 1 d . . .
O7 O -0.6021(4) 0.3128(3) 0.6228(2) 0.0130(6) Uani 1 1 d . . .
O8 O -0.7420(4) 0.3013(3) 0.7809(2) 0.0167(6) Uani 1 1 d . . .
C9 C 0.5646(5) -0.0464(4) 0.5457(3) 0.0114(8) Uani 1 1 d . . .
O9 O 0.5102(4) -0.0598(3) 0.6410(2) 0.0163(6) Uani 1 1 d . . .
O10 O 0.7150(3) -0.1054(3) 0.5155(2) 0.0119(6) Uani 1 1 d . . .
O1W O 0.0429(4) -0.1387(3) 0.6246(2) 0.0165(6) Uani 1 1 d . . .
H1WA H 0.0717 -0.2201 0.6758 0.020 Uiso 1 1 d R . .
H1WB H -0.0737 -0.1472 0.6256 0.020 Uiso 1 1 d R . .
O2W' O -0.9892(15) 0.5071(12) 0.8766(9) 0.070(3) Uani 0.50 1 d P . .
O2W O -1.1001(14) 0.4449(12) 0.9068(6) 0.056(3) Uani 0.50 1 d P . .
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'
Ni Ni 0.3393 1.1124 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Nd1 O5 77.53(9) . . ?
O1 Nd1 O1W 85.07(10) . . ?
O5 Nd1 O1W 84.60(9) . . ?
O1 Nd1 O9 149.45(9) . . ?
O5 Nd1 O9 131.78(9) . . ?
O1W Nd1 O9 89.18(9) . . ?
O1 Nd1 O7 120.67(9) . 1_655 ?
O5 Nd1 O7 78.72(9) . 1_655 ?
O1W Nd1 O7 144.63(9) . 1_655 ?
O9 Nd1 O7 79.44(9) . 1_655 ?
O1 Nd1 O4 82.60(9) . 1_655 ?
O5 Nd1 O4 149.00(9) . 1_655 ?
O1W Nd1 O4 117.31(8) . 1_655 ?
O9 Nd1 O4 73.51(8) . 1_655 ?
O7 Nd1 O4 91.55(8) 1_655 1_655 ?
O1 Nd1 O10 140.67(9) . 2_656 ?
O5 Nd1 O10 68.53(9) . 2_656 ?
O1W Nd1 O10 72.81(9) . 2_656 ?
O9 Nd1 O10 63.99(8) . 2_656 ?
O7 Nd1 O10 72.10(8) 1_655 2_656 ?
O4 Nd1 O10 136.38(8) 1_655 2_656 ?
O1 Nd1 O3 82.56(9) . 1_655 ?
O5 Nd1 O3 146.51(9) . 1_655 ?
O1W Nd1 O3 66.95(9) . 1_655 ?
O9 Nd1 O3 67.64(8) . 1_655 ?
O7 Nd1 O3 134.77(8) 1_655 1_655 ?
O4 Nd1 O3 50.58(8) 1_655 1_655 ?
O10 Nd1 O3 115.88(8) 2_656 1_655 ?
O1 Nd1 O8 74.63(9) . 1_655 ?
O5 Nd1 O8 85.83(9) . 1_655 ?
O1W Nd1 O8 159.01(9) . 1_655 ?
O9 Nd1 O8 111.02(9) . 1_655 ?
O7 Nd1 O8 50.04(8) 1_655 1_655 ?
O4 Nd1 O8 65.94(8) 1_655 1_655 ?
O10 Nd1 O8 120.45(8) 2_656 1_655 ?
O3 Nd1 O8 114.53(8) 1_655 1_655 ?
O1 Nd1 C4 85.19(10) . 1_655 ?
O5 Nd1 C4 162.61(10) . 1_655 ?
O1W Nd1 C4 91.98(10) . 1_655 ?
O9 Nd1 C4 65.02(9) . 1_655 ?
O7 Nd1 C4 112.51(10) 1_655 1_655 ?
O4 Nd1 C4 25.96(10) 1_655 1_655 ?
O10 Nd1 C4 126.66(9) 2_656 1_655 ?
O3 Nd1 C4 25.05(10) 1_655 1_655 ?
O8 Nd1 C4 91.59(10) 1_655 1_655 ?
O1 Nd1 C8 98.41(10) . 1_655 ?
O5 Nd1 C8 83.82(10) . 1_655 ?
O1W Nd1 C8 166.87(9) . 1_655 ?
O9 Nd1 C8 93.95(9) . 1_655 ?
O7 Nd1 C8 25.38(9) 1_655 1_655 ?
O4 Nd1 C8 75.77(9) 1_655 1_655 ?
O10 Nd1 C8 97.14(9) 2_656 1_655 ?
O3 Nd1 C8 125.95(9) 1_655 1_655 ?
O8 Nd1 C8 24.86(9) 1_655 1_655 ?
C4 Nd1 C8 100.90(10) 1_655 1_655 ?
O2 Ni1 O2 180.0 . 2_457 ?
O2 Ni1 N1 84.59(11) . . ?
O2 Ni1 N1 95.41(11) 2_457 . ?
O2 Ni1 N1 95.41(11) . 2_457 ?
O2 Ni1 N1 84.59(11) 2_457 2_457 ?
N1 Ni1 N1 180.00(16) . 2_457 ?
O2 Ni1 O4 91.05(10) . 2_457 ?
O2 Ni1 O4 88.95(10) 2_457 2_457 ?
N1 Ni1 O4 99.64(11) . 2_457 ?
N1 Ni1 O4 80.36(11) 2_457 2_457 ?
O2 Ni1 O4 88.95(10) . . ?
O2 Ni1 O4 91.05(10) 2_457 . ?
N1 Ni1 O4 80.36(11) . . ?
N1 Ni1 O4 99.64(11) 2_457 . ?
O4 Ni1 O4 180.000(1) 2_457 . ?
O6 Ni2 O6 180.000(1) . 2_466 ?
O6 Ni2 N2 95.96(11) . 2_466 ?
O6 Ni2 N2 84.04(11) 2_466 2_466 ?
O6 Ni2 N2 84.04(11) . . ?
O6 Ni2 N2 95.96(11) 2_466 . ?
N2 Ni2 N2 180.000(1) 2_466 . ?
O6 Ni2 O7 90.16(10) . 2_466 ?
O6 Ni2 O7 89.84(10) 2_466 2_466 ?
N2 Ni2 O7 79.96(11) 2_466 2_466 ?
N2 Ni2 O7 100.04(11) . 2_466 ?
O6 Ni2 O7 89.84(10) . . ?
O6 Ni2 O7 90.16(10) 2_466 . ?
N2 Ni2 O7 100.04(11) 2_466 . ?
N2 Ni2 O7 79.96(11) . . ?
O7 Ni2 O7 180.00(11) 2_466 . ?
C2 O1 Nd1 162.4(3) . . ?
C2 O2 Ni1 113.1(2) . . ?
N1 C1 C2 113.7(3) . . ?
N1 C1 H1A 108.8 . . ?
C2 C1 H1A 108.8 . . ?
N1 C1 H1B 108.8 . . ?
C2 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
O1 C2 O2 123.7(4) . . ?
O1 C2 C1 116.3(4) . . ?
O2 C2 C1 120.0(3) . . ?
C3 N1 C1 114.1(3) . . ?
C3 N1 Ni1 104.3(2) . . ?
C1 N1 Ni1 108.0(2) . . ?
C3 N1 H1C 110.1 . . ?
C1 N1 H1C 110.1 . . ?
Ni1 N1 H1C 110.1 . . ?
N1 C3 C4 111.6(3) . . ?
N1 C3 H3A 109.3 . . ?
C4 C3 H3A 109.3 . . ?
N1 C3 H3B 109.3 . . ?
C4 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
O3 C4 O4 121.4(3) . . ?
O3 C4 C3 121.5(3) . . ?
O4 C4 C3 117.1(3) . . ?
O3 C4 Nd1 63.08(19) . 1_455 ?
O4 C4 Nd1 59.91(18) . 1_455 ?
C3 C4 Nd1 165.5(3) . 1_455 ?
C4 O3 Nd1 91.9(2) . 1_455 ?
C4 O4 Ni1 109.7(2) . . ?
C4 O4 Nd1 94.1(2) . 1_455 ?
Ni1 O4 Nd1 155.75(12) . 1_455 ?
C6 O5 Nd1 151.3(2) . . ?
C6 O6 Ni2 113.5(2) . . ?
N2 C5 C6 113.6(3) . . ?
N2 C5 H5A 108.8 . . ?
C6 C5 H5A 108.8 . . ?
N2 C5 H5B 108.8 . . ?
C6 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
O5 C6 O6 124.0(3) . . ?
O5 C6 C5 115.9(3) . . ?
O6 C6 C5 120.1(3) . . ?
C7 N2 C5 114.1(3) . . ?
C7 N2 Ni2 104.6(2) . . ?
C5 N2 Ni2 108.3(2) . . ?
C7 N2 H2A 109.9 . . ?
C5 N2 H2A 109.9 . . ?
Ni2 N2 H2A 109.9 . . ?
N2 C7 C8 111.2(3) . . ?
N2 C7 H7A 109.4 . . ?
C8 C7 H7A 109.4 . . ?
N2 C7 H7B 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
O8 C8 O7 121.2(3) . . ?
O8 C8 C7 120.8(3) . . ?
O7 C8 C7 118.0(3) . . ?
O8 C8 Nd1 64.2(2) . 1_455 ?
O7 C8 Nd1 57.74(17) . 1_455 ?
C7 C8 Nd1 168.7(2) . 1_455 ?
C8 O7 Ni2 108.2(2) . . ?
C8 O7 Nd1 96.9(2) . 1_455 ?
Ni2 O7 Nd1 150.62(13) . 1_455 ?
C8 O8 Nd1 91.0(2) . 1_455 ?
O9 C9 O10 126.2(3) . . ?
O9 C9 C9 118.0(4) . 2_656 ?
O10 C9 C9 115.7(4) . 2_656 ?
C9 O9 Nd1 121.6(2) . . ?
C9 O10 Nd1 120.7(2) . 2_656 ?
Nd1 O1W H1WA 98.9 . . ?
Nd1 O1W H1WB 125.9 . . ?
H1WA O1W H1WB 99.4 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 O1 2.320(3) . ?
Nd1 O5 2.374(3) . ?
Nd1 O1W 2.465(3) . ?
Nd1 O9 2.489(3) . ?
Nd1 O7 2.519(3) 1_655 ?
Nd1 O4 2.521(2) 1_655 ?
Nd1 O10 2.532(3) 2_656 ?
Nd1 O3 2.592(2) 1_655 ?
Nd1 O8 2.662(3) 1_655 ?
Nd1 C4 2.906(4) 1_655 ?
Nd1 C8 2.957(4) 1_655 ?
Ni1 O2 2.030(3) . ?
Ni1 O2 2.030(3) 2_457 ?
Ni1 N1 2.041(3) . ?
Ni1 N1 2.041(3) 2_457 ?
Ni1 O4 2.068(3) 2_457 ?
Ni1 O4 2.068(3) . ?
Ni2 O6 2.039(3) . ?
Ni2 O6 2.039(3) 2_466 ?
Ni2 N2 2.062(3) 2_466 ?
Ni2 N2 2.062(3) . ?
Ni2 O7 2.071(2) 2_466 ?
Ni2 O7 2.071(2) . ?
O1 C2 1.246(5) . ?
O2 C2 1.248(5) . ?
C1 N1 1.476(5) . ?
C1 C2 1.505(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
N1 C3 1.464(5) . ?
N1 H1C 0.9300 . ?
C3 C4 1.513(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 O3 1.231(5) . ?
C4 O4 1.275(5) . ?
C4 Nd1 2.906(4) 1_455 ?
O3 Nd1 2.592(2) 1_455 ?
O4 Nd1 2.521(2) 1_455 ?
O5 C6 1.244(4) . ?
O6 C6 1.254(4) . ?
C5 N2 1.475(5) . ?
C5 C6 1.511(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
N2 C7 1.469(5) . ?
N2 H2A 0.9300 . ?
C7 C8 1.512(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 O8 1.243(4) . ?
C8 O7 1.277(5) . ?
C8 Nd1 2.957(4) 1_455 ?
O7 Nd1 2.519(3) 1_455 ?
O8 Nd1 2.662(3) 1_455 ?
C9 O9 1.237(4) . ?
C9 O10 1.254(4) . ?
C9 C9 1.535(7) 2_656 ?
O10 Nd1 2.532(3) 2_656 ?
O1W H1WA 0.8420 . ?
O1W H1WB 0.8424 . ?
O2W' O2W 0.991(13) . ?
