#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:29:08 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180041 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/35/7033538.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_7033538
loop_
_publ_author_name
'Feng, Hung-Kai'
'Huang, Po-Jung'
'Tsai, Hui-Lien'
_publ_section_title
;
 One-dimensional lanthanide coordination polymers: synthesis, structures,
 and single-ion magnetic behaviour.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3764
_journal_page_last               3772
_journal_paper_doi               10.1039/c4dt03458a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C20 H24 Ho N5 O8'
_chemical_formula_sum            'C20 H24 Ho N5 O8'
_chemical_formula_weight         627.37
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-11-28 deposited with the CCDC.
2015-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.497(2)
_cell_length_b                   10.6651(12)
_cell_length_c                   25.333(3)
_cell_measurement_reflns_used    6823
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      2.3
_cell_volume                     4727.3(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXS'
_computing_publication_material  'Bruker SHELXS'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.0492
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            34501
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    3.402
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.321
_exptl_crystal_size_mid          0.301
_exptl_crystal_size_min          0.275
_refine_diff_density_max         1.186
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         5867
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0229P)²+7.8349P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0612
_refine_ls_wR_factor_ref         0.0690
_reflns_number_gt                4203
_reflns_number_total             5867
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03458a2.cif
_cod_data_source_block           hkf1038_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7033536--7033539.cif.
;
_cod_original_cell_volume        4727.4(9)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7033538
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
C10 C 0.1753(2) 1.0629(3) 0.21624(16) 0.0305(9) Uani 1 1 d .
H10 H 0.1326 1.0112 0.2137 0.037 Uiso 1 1 calc R
C9 C 0.2163(2) 1.0670(3) 0.26386(15) 0.0252(8) Uani 1 1 d .
C13 C 0.1982(2) 0.7158(3) 0.22399(16) 0.0313(9) Uani 1 1 d .
H13 H 0.1556 0.7678 0.2257 0.038 Uiso 1 1 calc R
C14 C 0.2189(2) 0.6452(3) 0.26888(15) 0.0261(8) Uani 1 1 d .
Ho1 Ho 0.098544(9) 0.759771(13) 0.363051(7) 0.02428(6) Uani 1 1 d .
O6 O 0.05141(16) 0.5417(2) 0.36596(12) 0.0351(6) Uani 1 1 d .
N1 N 0.21792(19) 0.8825(3) 0.38662(12) 0.0261(7) Uani 1 1 d .
O2 O 0.13059(15) 0.9196(2) 0.30321(10) 0.0287(6) Uani 1 1 d .
N2 N 0.23672(19) 0.9723(3) 0.34854(12) 0.0289(7) Uani 1 1 d .
H2A H 0.2365 1.0479 0.3650 0.035 Uiso 1 1 d .
C8 C 0.1906(2) 0.9826(3) 0.30613(15) 0.0257(8) Uani 1 1 d .
C6 C 0.2616(2) 0.7822(3) 0.46721(14) 0.0266(8) Uani 1 1 d .
O7 O -0.01675(16) 0.6780(3) 0.40773(13) 0.0419(7) Uani 1 1 d .
C1 C 0.2005(2) 0.6954(3) 0.47141(15) 0.0291(8) Uani 1 1 d .
C7 C 0.2665(2) 0.8716(3) 0.42423(15) 0.0281(8) Uani 1 1 d .
H7 H 0.3083 0.9255 0.4239 0.034 Uiso 1 1 calc R
C2 C 0.1998(2) 0.6155(3) 0.51554(15) 0.0317(9) Uani 1 1 d .
H2 H 0.1593 0.5600 0.5199 0.038 Uiso 1 1 calc R
O1 O 0.14621(17) 0.6883(3) 0.43640(11) 0.0386(7) Uani 1 1 d .
N5 N -0.0067(2) 0.5651(3) 0.39496(15) 0.0391(9) Uani 1 1 d .
C3 C 0.2573(3) 0.6171(4) 0.55241(16) 0.0353(10) Uani 1 1 d .
H3 H 0.2554 0.5626 0.5810 0.042 Uiso 1 1 calc R
C4 C 0.3187(3) 0.7001(4) 0.54728(16) 0.0359(10) Uani 1 1 d .
H4 H 0.3583 0.6999 0.5718 0.043 Uiso 1 1 calc R
C5 C 0.3194(2) 0.7819(4) 0.50540(16) 0.0328(9) Uani 1 1 d .
H5 H 0.3595 0.8387 0.5023 0.039 Uiso 1 1 calc R
O8 O -0.0508(2) 0.4822(3) 0.40769(16) 0.0667(11) Uani 1 1 d .
O4 O 0.00523(18) 0.7554(3) 0.29875(15) 0.0620(11) Uani 1 1 d .
O5 O 0.0386(2) 0.9343(3) 0.39968(14) 0.0537(9) Uani 1 1 d U
C18 C -0.0130(3) 0.7254(4) 0.2534(2) 0.0489(12) Uani 1 1 d .
H18 H 0.0109 0.6560 0.2385 0.059 Uiso 1 1 calc R
N3 N -0.06367(19) 0.7848(3) 0.22507(13) 0.0312(7) Uani 1 1 d .
C19 C -0.0833(3) 0.7456(4) 0.17198(18) 0.0557(14) Uani 1 1 d .
H19A H -0.0631 0.8046 0.1470 0.084 Uiso 1 1 calc R
H19B H -0.1379 0.7419 0.1685 0.084 Uiso 1 1 calc R
H19C H -0.0620 0.6642 0.1653 0.084 Uiso 1 1 calc R
C20 C -0.1046(3) 0.8911(4) 0.24649(19) 0.0485(12) Uani 1 1 d .
H20A H -0.0806 0.9176 0.2787 0.073 Uiso 1 1 calc R
H20B H -0.1566 0.8676 0.2535 0.073 Uiso 1 1 calc R
H20C H -0.1037 0.9587 0.2215 0.073 Uiso 1 1 calc R
O3 O 0.17892(15) 0.6520(2) 0.31297(10) 0.0274(6) Uani 1 1 d .
N4 N -0.0194(2) 1.1023(3) 0.43487(15) 0.0389(9) Uani 1 1 d .
C15 C 0.0365(3) 1.0207(4) 0.4307(2) 0.0493(12) Uani 1 1 d U
H15 H 0.0778 1.0299 0.4534 0.059 Uiso 1 1 calc R
C17 C -0.0856(4) 1.1059(6) 0.4031(3) 0.082(2) Uani 1 1 d .
H17A H -0.0826 1.1757 0.3793 0.123 Uiso 1 1 calc R
H17B H -0.1299 1.1150 0.4252 0.123 Uiso 1 1 calc R
H17C H -0.0895 1.0294 0.3833 0.123 Uiso 1 1 calc R
C16 C -0.0122(4) 1.2024(5) 0.4733(2) 0.0688(16) Uani 1 1 d .
H16A H 0.0341 1.1914 0.4931 0.103 Uiso 1 1 calc R
H16B H -0.0551 1.2005 0.4968 0.103 Uiso 1 1 calc R
H16C H -0.0108 1.2817 0.4554 0.103 Uiso 1 1 calc R
C12 C 0.2394(2) 0.7098(4) 0.17759(16) 0.0353(9) Uani 1 1 d .
H12 H 0.2241 0.7576 0.1487 0.042 Uiso 1 1 calc R
C11 C 0.1966(2) 1.1334(4) 0.17347(16) 0.0348(9) Uani 1 1 d .
H11 H 0.1688 1.1300 0.1422 0.042 Uiso 1 1 calc 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'
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'
Ho Ho -0.2175 4.6783 '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
C11 C10 C9 121.5(4) . .
C10 C9 C14 120.4(3) . 8_665
C10 C9 C8 116.8(3) . .
C14 C9 C8 122.8(3) 8_665 .
C12 C13 C14 121.8(4) . .
O3 C14 C13 121.1(3) . .
O3 C14 C9 122.3(3) . 8_655
C13 C14 C9 116.6(4) . 8_655
O1 Ho1 O3 93.66(11) . .
O1 Ho1 O4 150.19(11) . .
O3 Ho1 O4 91.97(13) . .
O1 Ho1 O5 96.47(12) . .
O3 Ho1 O5 158.22(10) . .
O4 Ho1 O5 88.77(14) . .
O1 Ho1 O2 135.58(10) . .
O3 Ho1 O2 81.69(9) . .
O4 Ho1 O2 74.21(10) . .
O5 Ho1 O2 77.57(10) . .
O1 Ho1 O6 76.83(10) . .
O3 Ho1 O6 74.95(9) . .
O4 Ho1 O6 76.45(11) . .
O5 Ho1 O6 126.17(11) . .
O2 Ho1 O6 141.51(9) . .
O1 Ho1 O7 78.35(10) . .
O3 Ho1 O7 126.66(9) . .
O4 Ho1 O7 74.85(12) . .
O5 Ho1 O7 74.44(10) . .
O2 Ho1 O7 138.26(9) . .
O6 Ho1 O7 51.79(9) . .
O1 Ho1 N1 70.37(10) . .
O3 Ho1 N1 83.09(10) . .
O4 Ho1 N1 139.43(10) . .
O5 Ho1 N1 82.25(11) . .
O2 Ho1 N1 65.22(9) . .
O6 Ho1 N1 138.96(10) . .
O7 Ho1 N1 138.28(10) . .
N5 O6 Ho1 95.7(2) . .
C7 N1 N2 114.7(3) . .
C7 N1 Ho1 132.4(2) . .
N2 N1 Ho1 112.6(2) . .
C8 O2 Ho1 123.6(2) . .
C8 N2 N1 117.7(3) . .
O2 C8 N2 120.4(3) . .
O2 C8 C9 122.9(3) . .
N2 C8 C9 116.6(3) . .
C5 C6 C1 119.5(3) . .
C5 C6 C7 118.5(3) . .
C1 C6 C7 122.0(3) . .
N5 O7 Ho1 96.0(2) . .
O1 C1 C2 120.1(4) . .
O1 C1 C6 122.5(3) . .
C2 C1 C6 117.5(4) . .
N1 C7 C6 125.3(3) . .
C3 C2 C1 121.9(4) . .
C1 O1 Ho1 147.3(2) . .
O8 N5 O7 122.5(4) . .
O8 N5 O6 121.0(4) . .
O7 N5 O6 116.5(3) . .
C2 C3 C4 120.5(4) . .
C5 C4 C3 118.8(4) . .
C4 C5 C6 121.9(4) . .
C18 O4 Ho1 147.7(4) . .
C15 O5 Ho1 151.6(4) . .
O4 C18 N3 124.1(5) . .
C18 N3 C20 120.7(4) . .
C18 N3 C19 122.1(4) . .
C20 N3 C19 117.2(4) . .
C14 O3 Ho1 148.2(2) . .
C15 N4 C17 125.7(5) . .
C15 N4 C16 118.5(5) . .
C17 N4 C16 115.7(4) . .
O5 C15 N4 125.4(5) . .
C13 C12 C11 120.8(4) . 8_655
C10 C11 C12 118.8(4) . 8_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C10 C11 1.370(5) .
C10 C9 1.405(5) .
C9 C14 1.414(5) 8_665
C9 C8 1.469(5) .
C13 C12 1.381(6) .
C13 C14 1.411(5) .
C14 O3 1.319(4) .
C14 C9 1.414(5) 8_655
Ho1 O1 2.175(3) .
Ho1 O3 2.216(2) .
Ho1 O4 2.307(3) .
Ho1 O5 2.329(3) .
Ho1 O2 2.349(2) .
Ho1 O6 2.469(3) .
Ho1 O7 2.472(3) .
Ho1 N1 2.536(3) .
O6 N5 1.278(4) .
N1 C7 1.282(5) .
N1 N2 1.399(4) .
O2 C8 1.250(4) .
N2 C8 1.348(5) .
C6 C5 1.400(5) .
C6 C1 1.419(5) .
C6 C7 1.450(5) .
O7 N5 1.259(4) .
C1 O1 1.302(5) .
C1 C2 1.405(5) .
C2 C3 1.373(6) .
N5 O8 1.218(4) .
C3 C4 1.398(6) .
C4 C5 1.374(5) .
O4 C18 1.234(6) .
O5 C15 1.212(5) .
C18 N3 1.306(6) .
N3 C20 1.446(5) .
N3 C19 1.450(6) .
N4 C15 1.313(5) .
N4 C17 1.412(7) .
N4 C16 1.450(6) .
C12 C11 1.389(6) 8_655
C11 C12 1.389(6) 8_665
