#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:29:40 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179847 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/43/7014338.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_7014338
loop_
_publ_author_name
'Zhao, Xiao-Qing'
'Cui, Ping'
'Zhao, Bin'
'Shi, Wei'
'Cheng, Peng'
_publ_section_title
;
 Investigation on structures, luminescent and magnetic properties of
 Ln(III)-M (M = Fe(II)(HS), Co(II)) coordination polymers.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              805
_journal_page_last               819
_journal_paper_doi               10.1039/c0dt00516a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C42 H44 Co3 Eu2 N6 O37'
_chemical_formula_weight         1705.54
_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                   15.2806(10)
_cell_length_b                   15.2806(10)
_cell_length_c                   15.393(2)
_cell_measurement_reflns_used    3774
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.86
_cell_measurement_theta_min      2.65
_cell_volume                     3112.7(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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0669
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15944
_diffrn_reflns_theta_full        26.34
_diffrn_reflns_theta_max         26.34
_diffrn_reflns_theta_min         3.76
_exptl_absorpt_coefficient_mu    2.870
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.590888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADBAS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1682
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.861
_refine_diff_density_min         -0.964
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         1103
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0326P)²+8.7497P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0780
_reflns_number_gt                765
_reflns_number_total             1103
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00516A.TXT
_cod_data_source_block           13
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P6/mcc
_cod_database_code               7014338
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
Eu1 Eu 0.3333 0.6667 0.2500 0.01582(16) Uani 1 6 d S . .
Co1 Co 0.5000 1.0000 0.0000 0.0162(2) Uani 1 4 d S . .
O1 O 0.3882(2) 0.8024(2) 0.14265(18) 0.0281(7) Uani 1 1 d . . .
O2 O 0.3867(3) 0.9400(2) 0.0928(2) 0.0350(8) Uani 1 1 d . . .
O3 O 0.5135(3) 0.8662(3) 0.0000 0.0279(10) Uani 1 2 d S . .
H3A H 0.4796 0.8310 -0.0430 0.033 Uiso 1 1 d R . .
N1 N 0.23832(16) 0.76168(16) 0.2500 0.0209(9) Uani 1 2 d S . .
C1 C 0.3539(3) 0.8635(3) 0.1385(3) 0.0241(9) Uani 1 1 d . . .
C2 C 0.2649(3) 0.8396(3) 0.1960(3) 0.0243(10) Uani 1 1 d . . .
C3 C 0.2147(4) 0.8929(4) 0.1934(3) 0.0350(12) Uani 1 1 d . . .
H3 H 0.2338 0.9461 0.1546 0.042 Uiso 1 1 calc R . .
C4 C 0.1348(2) 0.8652(2) 0.2500 0.0448(17) Uani 1 2 d S . .
H4 H 0.0996 0.9004 0.2500 0.054 Uiso 1 2 calc SR . .
O4 O 0.2672(9) 0.0537(12) 0.0000 0.183(6) Uani 1 2 d S . .
O5 O 0.0000 0.0000 0.2500 0.330(12) Uani 1 12 d SU . .
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'
Eu Eu -0.1578 3.6682 '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 Eu1 O1 145.50(14) 2_665 11 ?
O1 Eu1 O1 79.44(10) 2_665 . ?
O1 Eu1 O1 85.64(14) 11 . ?
O1 Eu1 O1 85.64(14) 2_665 10_665 ?
O1 Eu1 O1 79.44(11) 11 10_665 ?
O1 Eu1 O1 128.19(14) . 10_665 ?
O1 Eu1 O1 79.44(10) 2_665 3_565 ?
O1 Eu1 O1 128.19(14) 11 3_565 ?
O1 Eu1 O1 79.44(10) . 3_565 ?
O1 Eu1 O1 145.50(14) 10_665 3_565 ?
O1 Eu1 O1 128.19(14) 2_665 12_565 ?
O1 Eu1 O1 79.44(10) 11 12_565 ?
O1 Eu1 O1 145.50(14) . 12_565 ?
O1 Eu1 O1 79.44(10) 10_665 12_565 ?
O1 Eu1 O1 85.64(14) 3_565 12_565 ?
O1 Eu1 N1 72.75(7) 2_665 . ?
O1 Eu1 N1 72.75(7) 11 . ?
O1 Eu1 N1 64.09(7) . . ?
O1 Eu1 N1 64.09(7) 10_665 . ?
O1 Eu1 N1 137.18(7) 3_565 . ?
O1 Eu1 N1 137.18(7) 12_565 . ?
O1 Eu1 N1 137.18(7) 2_665 3_565 ?
O1 Eu1 N1 64.09(7) 11 3_565 ?
O1 Eu1 N1 72.75(7) . 3_565 ?
O1 Eu1 N1 137.18(7) 10_665 3_565 ?
O1 Eu1 N1 64.09(7) 3_565 3_565 ?
O1 Eu1 N1 72.75(7) 12_565 3_565 ?
N1 Eu1 N1 120.0 . 3_565 ?
O1 Eu1 N1 64.09(7) 2_665 2_665 ?
O1 Eu1 N1 137.18(7) 11 2_665 ?
O1 Eu1 N1 137.18(7) . 2_665 ?
O1 Eu1 N1 72.75(7) 10_665 2_665 ?
O1 Eu1 N1 72.75(7) 3_565 2_665 ?
O1 Eu1 N1 64.09(7) 12_565 2_665 ?
N1 Eu1 N1 120.0 . 2_665 ?
N1 Eu1 N1 120.0 3_565 2_665 ?
O2 Co1 O2 180.0 16 4_675 ?
O2 Co1 O2 87.2(2) 16 . ?
O2 Co1 O2 92.8(2) 4_675 . ?
O2 Co1 O2 92.8(2) 16 13_675 ?
O2 Co1 O2 87.2(2) 4_675 13_675 ?
O2 Co1 O2 180.0(2) . 13_675 ?
O2 Co1 O3 87.99(12) 16 13_675 ?
O2 Co1 O3 92.01(12) 4_675 13_675 ?
O2 Co1 O3 87.99(12) . 13_675 ?
O2 Co1 O3 92.01(12) 13_675 13_675 ?
O2 Co1 O3 92.01(12) 16 . ?
O2 Co1 O3 87.99(12) 4_675 . ?
O2 Co1 O3 92.01(12) . . ?
O2 Co1 O3 87.99(12) 13_675 . ?
O3 Co1 O3 180.000(1) 13_675 . ?
C1 O1 Eu1 124.0(3) . . ?
C1 O2 Co1 131.8(3) . . ?
Co1 O3 H3A 106.5 . . ?
C2 N1 C2 119.0(5) 10_665 . ?
C2 N1 Eu1 120.5(2) 10_665 . ?
C2 N1 Eu1 120.5(2) . . ?
O2 C1 O1 126.7(4) . . ?
O2 C1 C2 117.0(4) . . ?
O1 C1 C2 116.3(4) . . ?
N1 C2 C3 122.4(4) . . ?
N1 C2 C1 114.6(4) . . ?
C3 C2 C1 123.0(4) . . ?
C2 C3 C4 118.1(4) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 H3 120.9 . . ?
C3 C4 C3 120.0(6) 10_665 . ?
C3 C4 H4 120.0 10_665 . ?
C3 C4 H4 120.0 . . ?
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
Eu1 O1 2.449(3) 2_665 ?
Eu1 O1 2.449(3) 11 ?
Eu1 O1 2.449(3) . ?
Eu1 O1 2.449(3) 10_665 ?
Eu1 O1 2.449(3) 3_565 ?
Eu1 O1 2.449(3) 12_565 ?
Eu1 N1 2.515(4) . ?
Eu1 N1 2.515(4) 3_565 ?
Eu1 N1 2.515(4) 2_665 ?
Co1 O2 2.071(3) 16 ?
Co1 O2 2.071(3) 4_675 ?
Co1 O2 2.071(3) . ?
Co1 O2 2.071(3) 13_675 ?
Co1 O3 2.155(4) 13_675 ?
Co1 O3 2.155(4) . ?
O1 C1 1.281(5) . ?
O2 C1 1.235(5) . ?
O3 H3A 0.8470 . ?
N1 C2 1.338(5) 10_665 ?
N1 C2 1.338(5) . ?
C1 C2 1.506(6) . ?
C2 C3 1.370(6) . ?
C3 C4 1.383(6) . ?
C3 H3 0.9300 . ?
C4 C3 1.383(6) 10_665 ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Eu1 O1 C1 81.9(4) 2_665 . . . ?
O1 Eu1 O1 C1 -66.9(3) 11 . . . ?
O1 Eu1 O1 C1 6.0(3) 10_665 . . . ?
O1 Eu1 O1 C1 162.9(3) 3_565 . . . ?
O1 Eu1 O1 C1 -131.1(3) 12_565 . . . ?
N1 Eu1 O1 C1 6.0(3) . . . . ?
N1 Eu1 O1 C1 -131.1(3) 3_565 . . . ?
N1 Eu1 O1 C1 113.1(3) 2_665 . . . ?
O2 Co1 O2 C1 101.8(4) 16 . . . ?
O2 Co1 O2 C1 -78.2(4) 4_675 . . . ?
O2 Co1 O2 C1 -36.1(5) 13_675 . . . ?
O3 Co1 O2 C1 -170.1(4) 13_675 . . . ?
O3 Co1 O2 C1 9.9(4) . . . . ?
O1 Eu1 N1 C2 91.1(2) 2_665 . . 10_665 ?
O1 Eu1 N1 C2 -88.9(2) 11 . . 10_665 ?
O1 Eu1 N1 C2 177.5(2) . . . 10_665 ?
O1 Eu1 N1 C2 -2.5(2) 10_665 . . 10_665 ?
O1 Eu1 N1 C2 143.0(2) 3_565 . . 10_665 ?
O1 Eu1 N1 C2 -37.0(2) 12_565 . . 10_665 ?
N1 Eu1 N1 C2 -133.8(2) 3_565 . . 10_665 ?
N1 Eu1 N1 C2 46.2(2) 2_665 . . 10_665 ?
O1 Eu1 N1 C2 -88.9(2) 2_665 . . . ?
O1 Eu1 N1 C2 91.1(2) 11 . . . ?
O1 Eu1 N1 C2 -2.5(2) . . . . ?
O1 Eu1 N1 C2 177.5(2) 10_665 . . . ?
O1 Eu1 N1 C2 -37.0(2) 3_565 . . . ?
O1 Eu1 N1 C2 143.0(2) 12_565 . . . ?
N1 Eu1 N1 C2 46.2(2) 3_565 . . . ?
N1 Eu1 N1 C2 -133.8(2) 2_665 . . . ?
Co1 O2 C1 O1 4.3(7) . . . . ?
Co1 O2 C1 C2 -176.3(3) . . . . ?
Eu1 O1 C1 O2 171.0(3) . . . . ?
Eu1 O1 C1 C2 -8.5(5) . . . . ?
C2 N1 C2 C3 -0.5(4) 10_665 . . . ?
Eu1 N1 C2 C3 179.5(4) . . . . ?
C2 N1 C2 C1 179.6(4) 10_665 . . . ?
Eu1 N1 C2 C1 -0.4(4) . . . . ?
O2 C1 C2 N1 -174.0(4) . . . . ?
O1 C1 C2 N1 5.5(6) . . . . ?
O2 C1 C2 C3 6.1(7) . . . . ?
O1 C1 C2 C3 -174.3(4) . . . . ?
N1 C2 C3 C4 1.1(7) . . . . ?
C1 C2 C3 C4 -179.1(4) . . . . ?
C2 C3 C4 C3 -0.5(3) . . . 10_665 ?
