#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:51:08 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179493 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/90/4339046.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_4339046
loop_
_publ_author_name
'Zhao, Xiao-Qing'
'Zhao, Bin'
'Ma, Yue'
'Shi, Wei'
'Cheng, Peng'
'Jiang, Zong-Hui'
'Liao, Dai-Zheng'
'Yan, Shi-Ping'
_publ_section_title
;
 Lanthanide(III)-cobalt(II) heterometallic coordination polymers with
 radical adsorption properties.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5832
_journal_page_last               5834
_journal_paper_doi               10.1021/ic7007446
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C42 H44 Co3 N6 Nd2 O37'
_chemical_formula_sum            'C42 H44 Co3 N6 Nd2 O37'
_chemical_formula_weight         1690.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           192
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6 2c'
_symmetry_space_group_name_H-M   'P 6/m c c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   15.4318(8)
_cell_length_b                   15.4318(8)
_cell_length_c                   15.2764(17)
_cell_measurement_reflns_used    5989
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.29
_cell_measurement_theta_min      2.64
_cell_volume                     3150.5(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  '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  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0183
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16224
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    2.492
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.658414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1670
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.061
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1130
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0291
_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)+(0.0885P)²+8.7687P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1310
_reflns_number_gt                882
_reflns_number_total             1130
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7007446_si1.cif
_cod_data_source_block           060127a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/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 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P6/mcc
_cod_database_code               4339046
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z'
'y, -x+y, z'
'x-y, x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'
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 0.6667 0.3333 0.2500 0.0162(2) Uani 1 6 d S . .
Co1 Co 0.5000 0.0000 0.0000 0.0173(3) Uani 1 4 d S . .
O1 O 0.5826(2) 0.1960(2) 0.1415(2) 0.0297(7) Uani 1 1 d . . .
O2 O 0.4454(2) 0.0580(2) 0.0940(2) 0.0367(8) Uani 1 1 d . . .
O3 O 0.6445(3) 0.1333(3) 0.0000 0.0284(10) Uani 1 2 d S . .
H3A H 0.6555 0.1820 0.0333 0.034 Uiso 0.50 1 d PR . .
H3B H 0.6905 0.1374 -0.0333 0.034 Uiso 0.50 1 d PR . .
N1 N 0.4751(4) 0.23757(19) 0.2500 0.0210(11) Uani 1 2 d S . .
C1 C 0.4885(3) 0.1350(3) 0.1388(3) 0.0257(9) Uani 1 1 d . . .
C2 C 0.4246(3) 0.1596(3) 0.1966(3) 0.0272(9) Uani 1 1 d . . .
C3 C 0.3210(3) 0.1064(4) 0.1940(4) 0.0394(12) Uani 1 1 d . . .
H3 H 0.2871 0.0530 0.1556 0.047 Uiso 1 1 calc R . .
C4 C 0.2696(6) 0.1348(3) 0.2500 0.048(2) Uani 1 2 d S . .
H4 H 0.2000 0.1000 0.2500 0.058 Uiso 1 2 d SR . .
O4 O 0.780(2) 0.049(2) 0.0000 0.111(8) Uani 0.50 2 d SPU A 1
O4A O 0.817(3) 0.112(3) 0.0000 0.090(9) Uani 0.25 2 d SPU B 2
O4B O 0.764(4) 0.013(3) 0.0000 0.094(11) Uani 0.25 2 d SPU C 3
O5 O 0.0000 0.0000 0.172(6) 0.047(10) Uani 0.12 6 d SPU D 1
O5A O 0.0000 0.0000 0.2500 0.063(10) Uani 0.25 12 d SPU E 2
O5B O 0.866(5) 0.970(5) 0.0000 0.044(14) Uani 0.08 2 d SPU . .
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'
Co Co 0.3494 0.9721 '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
O1 Nd1 O1 80.34(12) . 3_665
O1 Nd1 O1 126.22(14) . 12
O1 Nd1 O1 84.77(16) 3_665 12
O1 Nd1 O1 146.72(15) . 10_665
O1 Nd1 O1 126.22(14) 3_665 10_665
O1 Nd1 O1 80.34(12) 12 10_665
O1 Nd1 O1 80.34(12) . 2_655
O1 Nd1 O1 80.34(12) 3_665 2_655
O1 Nd1 O1 146.72(15) 12 2_655
O1 Nd1 O1 84.77(16) 10_665 2_655
O1 Nd1 O1 84.77(16) . 11_655
O1 Nd1 O1 146.72(15) 3_665 11_655
O1 Nd1 O1 80.34(12) 12 11_655
O1 Nd1 O1 80.34(12) 10_665 11_655
O1 Nd1 O1 126.22(14) 2_655 11_655
O1 Nd1 N1 63.11(7) . .
O1 Nd1 N1 73.36(7) 3_665 .
O1 Nd1 N1 63.11(7) 12 .
O1 Nd1 N1 137.62(8) 10_665 .
O1 Nd1 N1 137.62(8) 2_655 .
O1 Nd1 N1 73.36(7) 11_655 .
O1 Nd1 N1 73.36(7) . 2_655
O1 Nd1 N1 137.62(8) 3_665 2_655
O1 Nd1 N1 137.62(8) 12 2_655
O1 Nd1 N1 73.36(7) 10_665 2_655
O1 Nd1 N1 63.11(7) 2_655 2_655
O1 Nd1 N1 63.11(7) 11_655 2_655
N1 Nd1 N1 120.0 . 2_655
O1 Nd1 N1 137.62(8) . 3_665
O1 Nd1 N1 63.11(7) 3_665 3_665
O1 Nd1 N1 73.36(7) 12 3_665
O1 Nd1 N1 63.11(7) 10_665 3_665
O1 Nd1 N1 73.36(7) 2_655 3_665
O1 Nd1 N1 137.62(8) 11_655 3_665
N1 Nd1 N1 120.0 . 3_665
N1 Nd1 N1 120.000(1) 2_655 3_665
O2 Co1 O2 180.00(13) . 13_655
O2 Co1 O2 87.3(2) . 16
O2 Co1 O2 92.7(2) 13_655 16
O2 Co1 O2 92.7(2) . 4_655
O2 Co1 O2 87.3(2) 13_655 4_655
O2 Co1 O2 180.0(2) 16 4_655
O2 Co1 O3 92.16(12) . .
O2 Co1 O3 87.84(12) 13_655 .
O2 Co1 O3 92.16(12) 16 .
O2 Co1 O3 87.84(12) 4_655 .
O2 Co1 O3 87.84(12) . 13_655
O2 Co1 O3 92.16(12) 13_655 13_655
O2 Co1 O3 87.84(12) 16 13_655
O2 Co1 O3 92.16(12) 4_655 13_655
O3 Co1 O3 180.0 . 13_655
C1 O1 Nd1 124.5(3) . .
C1 O2 Co1 130.9(3) . .
Co1 O3 H3A 120.0 . .
Co1 O3 H3B 120.0 . .
H3A O3 H3B 120.0 . .
C2 N1 C2 119.2(5) . 12
C2 N1 Nd1 120.4(3) . .
C2 N1 Nd1 120.4(3) 12 .
O2 C1 O1 126.4(4) . .
O2 C1 C2 117.4(4) . .
O1 C1 C2 116.2(4) . .
N1 C2 C3 122.2(4) . .
N1 C2 C1 115.1(4) . .
C3 C2 C1 122.7(4) . .
C4 C3 C2 118.1(5) . .
C4 C3 H3 121.0 . .
C2 C3 H3 121.0 . .
C3 C4 C3 120.2(7) 12 .
C3 C4 H4 119.9 12 .
C3 C4 H4 119.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O1 2.484(3) .
Nd1 O1 2.484(3) 3_665
Nd1 O1 2.484(3) 12
Nd1 O1 2.484(3) 10_665
Nd1 O1 2.484(3) 2_655
Nd1 O1 2.484(3) 11_655
Nd1 N1 2.560(5) .
Nd1 N1 2.560(5) 2_655
Nd1 N1 2.560(5) 3_665
Co1 O2 2.080(3) .
Co1 O2 2.080(3) 13_655
Co1 O2 2.080(3) 16
Co1 O2 2.080(3) 4_655
Co1 O3 2.149(4) .
Co1 O3 2.149(4) 13_655
O1 C1 1.276(5) .
O2 C1 1.239(5) .
O3 H3A 0.8499 .
O3 H3B 0.8501 .
N1 C2 1.336(5) .
N1 C2 1.336(5) 12
C1 C2 1.507(6) .
C2 C3 1.385(6) .
C3 C4 1.379(6) .
C3 H3 0.9300 .
C4 C3 1.379(6) 12
C4 H4 0.9300 .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1 Nd1 O1 C1 -83.5(4) 3_665 .
O1 Nd1 O1 C1 -7.3(3) 12 .
O1 Nd1 O1 C1 130.1(4) 10_665 .
O1 Nd1 O1 C1 -165.2(4) 2_655 .
O1 Nd1 O1 C1 66.6(3) 11_655 .
N1 Nd1 O1 C1 -7.3(3) . .
N1 Nd1 O1 C1 130.1(4) 2_655 .
N1 Nd1 O1 C1 -113.4(3) 3_665 .
O2 Co1 O2 C1 167(8) 13_655 .
O2 Co1 O2 C1 -100.6(4) 16 .
O2 Co1 O2 C1 79.4(4) 4_655 .
O3 Co1 O2 C1 -8.5(4) . .
O3 Co1 O2 C1 171.5(4) 13_655 .
O1 Nd1 N1 C2 3.3(2) . .
O1 Nd1 N1 C2 90.8(2) 3_665 .
O1 Nd1 N1 C2 -176.7(2) 12 .
O1 Nd1 N1 C2 -143.3(2) 10_665 .
O1 Nd1 N1 C2 36.7(2) 2_655 .
O1 Nd1 N1 C2 -89.2(2) 11_655 .
N1 Nd1 N1 C2 -45.1(2) 2_655 .
N1 Nd1 N1 C2 134.9(2) 3_665 .
O1 Nd1 N1 C2 -176.7(2) . 12
O1 Nd1 N1 C2 -89.2(2) 3_665 12
O1 Nd1 N1 C2 3.3(2) 12 12
O1 Nd1 N1 C2 36.7(2) 10_665 12
O1 Nd1 N1 C2 -143.3(2) 2_655 12
O1 Nd1 N1 C2 90.8(2) 11_655 12
N1 Nd1 N1 C2 134.9(2) 2_655 12
N1 Nd1 N1 C2 -45.1(2) 3_665 12
Co1 O2 C1 O1 -5.2(7) . .
Co1 O2 C1 C2 175.2(3) . .
Nd1 O1 C1 O2 -169.5(4) . .
Nd1 O1 C1 C2 10.1(6) . .
C2 N1 C2 C3 0.6(4) 12 .
Nd1 N1 C2 C3 -179.4(4) . .
C2 N1 C2 C1 179.8(4) 12 .
Nd1 N1 C2 C1 -0.2(4) . .
O2 C1 C2 N1 173.6(4) . .
O1 C1 C2 N1 -6.0(6) . .
O2 C1 C2 C3 -7.2(7) . .
O1 C1 C2 C3 173.2(5) . .
N1 C2 C3 C4 -1.1(8) . .
C1 C2 C3 C4 179.7(4) . .
C2 C3 C4 C3 0.5(4) . 12
