#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/90/4339045.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_4339045
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 H36.50 Co3 Gd2 N6 O33.25'
_chemical_formula_sum            'C42 H36.5 Co3 Gd2 N6 O33.25'
_chemical_formula_weight         1648.56
_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                   15.2120(10)
_cell_length_b                   15.2120(10)
_cell_length_c                   15.451(2)
_cell_measurement_reflns_used    5666
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.32
_cell_measurement_theta_min      2.68
_cell_volume                     3096.4(5)
_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  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0166
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15991
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    2.993
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.676486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1611
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.958
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         1106
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.167
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0859P)²+12.4436P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1326
_reflns_number_gt                859
_reflns_number_total             1106
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7007446_si2.cif
_cod_data_source_block           060226a
_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_cell_volume        3096.5(5)
_cod_original_sg_symbol_H-M      P6/mcc
_cod_original_formula_sum        'C42 H36.50 Co3 Gd2 N6 O33.25'
_cod_database_code               4339045
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
Gd1 Gd 0.3333 0.6667 0.2500 0.01654(12) Uani 1 6 d S
Co1 Co 0.5000 1.0000 0.0000 0.0173(2) Uani 1 4 d S
O1 O 0.38848(18) 0.80232(19) 0.14294(19) 0.0286(7) Uani 1 1 d .
O2 O 0.3865(2) 0.9398(2) 0.09282(19) 0.0373(7) Uani 1 1 d .
O3 O 0.5136(3) 0.8658(3) 0.0000 0.0270(9) Uani 1 2 d SD
H3A H 0.4787 0.8194 -0.0367 0.032 Uiso 1 1 d RD
N1 N 0.23872(18) 0.76128(18) 0.2500 0.0213(10) Uani 1 2 d S
C1 C 0.3545(3) 0.8634(3) 0.1389(2) 0.0248(9) Uani 1 1 d .
C2 C 0.2653(3) 0.8393(3) 0.1960(2) 0.0265(9) Uani 1 1 d .
C3 C 0.2141(3) 0.8935(3) 0.1935(3) 0.0346(10) Uani 1 1 d .
H3 H 0.2330 0.9469 0.1548 0.042 Uiso 1 1 calc R
C4 C 0.1343(3) 0.8657(3) 0.2500 0.0465(18) Uani 1 2 d S
H4 H 0.0990 0.9010 0.2500 0.056 Uiso 1 2 calc SR
O4 O 0.7368(8) 0.9513(12) 0.0000 0.081(4) Uani 0.50 2 d SPD
H4A H 0.7250 0.8906 0.0000 0.097 Uiso 0.50 2 d SPRD
H4B H 0.7968 0.9994 0.0000 0.097 Uiso 0.50 2 d SPRD
O5 O 1.0000 0.0000 0.2500 0.082(7) Uani 0.25 12 d SPDU
H5A H 1.0000 0.0000 0.1892 0.099 Uiso 0.12 6 d SPRD
H5B H 1.0355 0.0711 0.2500 0.099 Uiso 0.04 2 d SPRD
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'
Gd Gd -0.1653 3.9035 '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 Gd1 O1 85.96(13) 3_565 12_565
O1 Gd1 O1 128.54(13) 3_565 11
O1 Gd1 O1 79.18(10) 12_565 11
O1 Gd1 O1 79.17(10) 3_565 .
O1 Gd1 O1 145.39(12) 12_565 .
O1 Gd1 O1 85.96(13) 11 .
O1 Gd1 O1 79.17(10) 3_565 2_665
O1 Gd1 O1 128.54(13) 12_565 2_665
O1 Gd1 O1 145.39(12) 11 2_665
O1 Gd1 O1 79.17(10) . 2_665
O1 Gd1 O1 145.40(12) 3_565 10_665
O1 Gd1 O1 79.17(10) 12_565 10_665
O1 Gd1 O1 79.17(10) 11 10_665
O1 Gd1 O1 128.53(13) . 10_665
O1 Gd1 O1 85.96(13) 2_665 10_665
O1 Gd1 N1 64.27(7) 3_565 3_565
O1 Gd1 N1 72.70(6) 12_565 3_565
O1 Gd1 N1 64.27(7) 11 3_565
O1 Gd1 N1 72.70(6) . 3_565
O1 Gd1 N1 137.02(6) 2_665 3_565
O1 Gd1 N1 137.02(6) 10_665 3_565
O1 Gd1 N1 137.02(6) 3_565 .
O1 Gd1 N1 137.02(6) 12_565 .
O1 Gd1 N1 72.69(6) 11 .
O1 Gd1 N1 64.27(7) . .
O1 Gd1 N1 72.69(6) 2_665 .
O1 Gd1 N1 64.27(7) 10_665 .
N1 Gd1 N1 120.0 3_565 .
O1 Gd1 N1 72.70(6) 3_565 2_665
O1 Gd1 N1 64.27(7) 12_565 2_665
O1 Gd1 N1 137.02(6) 11 2_665
O1 Gd1 N1 137.02(6) . 2_665
O1 Gd1 N1 64.27(7) 2_665 2_665
O1 Gd1 N1 72.70(6) 10_665 2_665
N1 Gd1 N1 120.0 3_565 2_665
N1 Gd1 N1 120.0 . 2_665
O2 Co1 O2 87.59(16) 4_675 13_675
O2 Co1 O2 92.41(16) 4_675 .
O2 Co1 O2 180.0 13_675 .
O2 Co1 O2 180.0 4_675 16
O2 Co1 O2 92.41(16) 13_675 16
O2 Co1 O2 87.59(16) . 16
O2 Co1 O3 92.02(11) 4_675 13_675
O2 Co1 O3 92.02(11) 13_675 13_675
O2 Co1 O3 87.98(11) . 13_675
O2 Co1 O3 87.98(11) 16 13_675
O2 Co1 O3 87.98(11) 4_675 .
O2 Co1 O3 87.98(11) 13_675 .
O2 Co1 O3 92.02(11) . .
O2 Co1 O3 92.02(11) 16 .
O3 Co1 O3 180.0 13_675 .
C1 O1 Gd1 123.9(2) . .
C1 O2 Co1 131.5(3) . .
Co1 O3 H3A 118.0 . .
C2 N1 C2 119.1(5) . 10_665
C2 N1 Gd1 120.5(2) . .
C2 N1 Gd1 120.5(2) 10_665 .
O2 C1 O1 127.1(4) . .
O2 C1 C2 116.7(4) . .
O1 C1 C2 116.2(3) . .
N1 C2 C3 122.3(4) . .
N1 C2 C1 114.7(4) . .
C3 C2 C1 123.0(4) . .
C4 C3 C2 117.9(4) . .
C4 C3 H3 121.0 . .
C2 C3 H3 121.0 . .
C3 C4 C3 120.5(6) 10_665 .
C3 C4 H4 119.7 10_665 .
C3 C4 H4 119.7 . .
H4A O4 H4B 119.8 . .
H5A O5 H5B 90.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O1 2.443(3) 3_565
Gd1 O1 2.443(3) 12_565
Gd1 O1 2.443(3) 11
Gd1 O1 2.443(3) .
Gd1 O1 2.443(3) 2_665
Gd1 O1 2.443(3) 10_665
Gd1 N1 2.493(5) 3_565
Gd1 N1 2.493(5) .
Gd1 N1 2.493(5) 2_665
Co1 O2 2.072(3) 4_675
Co1 O2 2.072(3) 13_675
Co1 O2 2.072(3) .
Co1 O2 2.072(3) 16
Co1 O3 2.153(4) 13_675
Co1 O3 2.153(4) .
O1 C1 1.270(5) .
O2 C1 1.237(5) .
O3 H3A 0.8517 .
N1 C2 1.337(4) .
N1 C2 1.337(4) 10_665
C1 C2 1.504(5) .
C2 C3 1.389(6) .
C3 C4 1.378(5) .
C3 H3 0.9300 .
C4 C3 1.378(5) 10_665
C4 H4 0.9300 .
O4 H4A 0.8484 .
O4 H4B 0.8365 .
O5 H5A 0.9401 .
O5 H5B 0.9363 .
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 Gd1 O1 C1 162.9(3) 3_565 .
O1 Gd1 O1 C1 -130.8(3) 12_565 .
O1 Gd1 O1 C1 -66.6(3) 11 .
O1 Gd1 O1 C1 82.0(3) 2_665 .
O1 Gd1 O1 C1 6.2(2) 10_665 .
N1 Gd1 O1 C1 -130.8(3) 3_565 .
N1 Gd1 O1 C1 6.2(2) . .
N1 Gd1 O1 C1 113.4(3) 2_665 .
O2 Co1 O2 C1 -77.6(3) 4_675 .
O2 Co1 O2 C1 -36(2) 13_675 .
O2 Co1 O2 C1 102.4(3) 16 .
O3 Co1 O2 C1 -169.5(3) 13_675 .
O3 Co1 O2 C1 10.5(3) . .
O1 Gd1 N1 C2 -37.0(2) 3_565 .
O1 Gd1 N1 C2 143.0(2) 12_565 .
O1 Gd1 N1 C2 91.51(19) 11 .
O1 Gd1 N1 C2 -2.40(19) . .
O1 Gd1 N1 C2 -88.49(19) 2_665 .
O1 Gd1 N1 C2 177.60(19) 10_665 .
N1 Gd1 N1 C2 46.34(18) 3_565 .
N1 Gd1 N1 C2 -133.66(18) 2_665 .
O1 Gd1 N1 C2 143.0(2) 3_565 10_665
O1 Gd1 N1 C2 -37.0(2) 12_565 10_665
O1 Gd1 N1 C2 -88.49(19) 11 10_665
O1 Gd1 N1 C2 177.60(19) . 10_665
O1 Gd1 N1 C2 91.51(19) 2_665 10_665
O1 Gd1 N1 C2 -2.40(19) 10_665 10_665
N1 Gd1 N1 C2 -133.67(18) 3_565 10_665
N1 Gd1 N1 C2 46.33(18) 2_665 10_665
Co1 O2 C1 O1 3.4(6) . .
Co1 O2 C1 C2 -176.3(2) . .
Gd1 O1 C1 O2 171.6(3) . .
Gd1 O1 C1 C2 -8.7(4) . .
C2 N1 C2 C3 -0.5(3) 10_665 .
Gd1 N1 C2 C3 179.5(3) . .
C2 N1 C2 C1 179.4(3) 10_665 .
Gd1 N1 C2 C1 -0.6(3) . .
O2 C1 C2 N1 -174.5(3) . .
O1 C1 C2 N1 5.8(5) . .
O2 C1 C2 C3 5.5(6) . .
O1 C1 C2 C3 -174.2(4) . .
N1 C2 C3 C4 1.1(6) . .
C1 C2 C3 C4 -178.9(3) . .
C2 C3 C4 C3 -0.5(3) . 10_665
