#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:29:40 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179847 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/43/7014341.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_7014341
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 H42 Co3 N6 O36 Yb2'
_chemical_formula_weight         1729.69
_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                   15.0144(8)
_cell_length_b                   15.0144(8)
_cell_length_c                   15.6165(17)
_cell_measurement_reflns_used    5082
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.71
_cell_volume                     3048.8(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      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15667
_diffrn_reflns_theta_full        26.34
_diffrn_reflns_theta_max         26.34
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    3.938
_exptl_absorpt_correction_T_max  0.9254
_exptl_absorpt_correction_T_min  0.6942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadbas
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1690
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         1090
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0241
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0392P)²+11.5791P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0860
_reflns_number_gt                795
_reflns_number_total             1090
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00516A.TXT
_cod_data_source_block           17
_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.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' 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               7014341
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
Yb1 Yb 0.3333 0.6667 0.2500 0.01625(17) Uani 1 6 d S . .
Co1 Co 0.5000 0.5000 0.0000 0.0160(3) Uani 1 4 d S . .
O1 O 0.4096(3) 0.6092(3) 0.1446(2) 0.0257(7) Uani 1 1 d . . .
O2 O 0.5505(3) 0.6130(3) 0.0916(2) 0.0351(9) Uani 1 1 d . . .
O3 O 0.6507(4) 0.5144(4) 0.0000 0.0276(11) Uani 1 2 d S . .
H3A H 0.6968 0.5561 0.0314 0.033 Uiso 0.50 1 d PR . .
H3B H 0.6618 0.4769 -0.0314 0.033 Uiso 0.50 1 d PR . .
N1 N 0.5200(4) 0.7600(2) 0.2500 0.0199(10) Uani 1 2 d S . .
C1 C 0.7316(6) 0.8658(3) 0.2500 0.0414(19) Uani 1 2 d S . .
H1A H 0.8032 0.9016 0.2500 0.050 Uiso 1 2 calc SR . .
C2 C 0.6782(4) 0.7858(4) 0.1927(4) 0.0350(13) Uani 1 1 d . . .
H2A H 0.7128 0.7678 0.1532 0.042 Uiso 1 1 calc R . .
C3 C 0.5724(4) 0.7340(4) 0.1961(3) 0.0232(10) Uani 1 1 d . . .
C4 C 0.5059(4) 0.6444(4) 0.1387(3) 0.0245(10) Uani 1 1 d . . .
O4 O 0.7942(12) 0.7455(10) 0.0000 0.167(6) Uani 1 2 d S . .
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'
Yb Yb -0.3850 5.5486 '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 Yb1 O1 143.73(16) 12_565 3_565 ?
O1 Yb1 O1 87.07(16) 12_565 2_665 ?
O1 Yb1 O1 78.09(12) 3_565 2_665 ?
O1 Yb1 O1 78.09(12) 12_565 11 ?
O1 Yb1 O1 87.07(16) 3_565 11 ?
O1 Yb1 O1 131.13(16) 2_665 11 ?
O1 Yb1 O1 131.13(16) 12_565 . ?
O1 Yb1 O1 78.09(12) 3_565 . ?
O1 Yb1 O1 78.09(12) 2_665 . ?
O1 Yb1 O1 143.73(16) 11 . ?
O1 Yb1 O1 78.09(12) 12_565 10_665 ?
O1 Yb1 O1 131.13(16) 3_565 10_665 ?
O1 Yb1 O1 143.73(16) 2_665 10_665 ?
O1 Yb1 O1 78.09(12) 11 10_665 ?
O1 Yb1 O1 87.07(16) . 10_665 ?
O1 Yb1 N1 71.86(8) 12_565 2_665 ?
O1 Yb1 N1 71.86(8) 3_565 2_665 ?
O1 Yb1 N1 65.56(8) 2_665 2_665 ?
O1 Yb1 N1 65.56(8) 11 2_665 ?
O1 Yb1 N1 136.46(8) . 2_665 ?
O1 Yb1 N1 136.46(8) 10_665 2_665 ?
O1 Yb1 N1 136.46(8) 12_565 3_565 ?
O1 Yb1 N1 65.56(8) 3_565 3_565 ?
O1 Yb1 N1 136.46(8) 2_665 3_565 ?
O1 Yb1 N1 71.86(8) 11 3_565 ?
O1 Yb1 N1 71.86(8) . 3_565 ?
O1 Yb1 N1 65.56(8) 10_665 3_565 ?
N1 Yb1 N1 120.0 2_665 3_565 ?
O1 Yb1 N1 65.56(8) 12_565 . ?
O1 Yb1 N1 136.46(8) 3_565 . ?
O1 Yb1 N1 71.86(8) 2_665 . ?
O1 Yb1 N1 136.46(8) 11 . ?
O1 Yb1 N1 65.56(8) . . ?
O1 Yb1 N1 71.86(8) 10_665 . ?
N1 Yb1 N1 120.000(1) 2_665 . ?
N1 Yb1 N1 120.0 3_565 . ?
O2 Co1 O2 180.0(2) 13_665 . ?
O2 Co1 O2 91.7(2) 13_665 16 ?
O2 Co1 O2 88.3(2) . 16 ?
O2 Co1 O2 88.3(2) 13_665 4_665 ?
O2 Co1 O2 91.7(2) . 4_665 ?
O2 Co1 O2 180.0 16 4_665 ?
O2 Co1 O3 91.02(14) 13_665 . ?
O2 Co1 O3 88.98(14) . . ?
O2 Co1 O3 88.98(14) 16 . ?
O2 Co1 O3 91.02(14) 4_665 . ?
O2 Co1 O3 88.98(14) 13_665 13_665 ?
O2 Co1 O3 91.02(14) . 13_665 ?
O2 Co1 O3 91.02(14) 16 13_665 ?
O2 Co1 O3 88.98(14) 4_665 13_665 ?
O3 Co1 O3 180.0 . 13_665 ?
C4 O1 Yb1 123.3(3) . . ?
C4 O2 Co1 133.1(3) . . ?
Co1 O3 H3A 121.0 . . ?
Co1 O3 H3B 119.3 . . ?
H3A O3 H3B 119.7 . . ?
C3 N1 C3 118.8(6) 12_565 . ?
C3 N1 Yb1 120.6(3) 12_565 . ?
C3 N1 Yb1 120.6(3) . . ?
C2 C1 C2 119.9(7) . 12_565 ?
C2 C1 H1A 120.1 . . ?
C2 C1 H1A 120.1 12_565 . ?
C3 C2 C1 118.0(5) . . ?
C3 C2 H2A 121.0 . . ?
C1 C2 H2A 121.0 . . ?
N1 C3 C2 122.7(5) . . ?
N1 C3 C4 114.3(4) . . ?
C2 C3 C4 123.0(4) . . ?
O2 C4 O1 127.3(5) . . ?
O2 C4 C3 116.9(5) . . ?
O1 C4 C3 115.9(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
Yb1 O1 2.399(3) 12_565 ?
Yb1 O1 2.399(3) 3_565 ?
Yb1 O1 2.399(3) 2_665 ?
Yb1 O1 2.399(3) 11 ?
Yb1 O1 2.399(3) . ?
Yb1 O1 2.399(3) 10_665 ?
Yb1 N1 2.428(5) 2_665 ?
Yb1 N1 2.428(5) 3_565 ?
Yb1 N1 2.428(5) . ?
Co1 O2 2.052(3) 13_665 ?
Co1 O2 2.052(3) . ?
Co1 O2 2.052(3) 16 ?
Co1 O2 2.052(3) 4_665 ?
Co1 O3 2.163(5) . ?
Co1 O3 2.163(5) 13_665 ?
O1 C4 1.270(6) . ?
O2 C4 1.235(6) . ?
O3 H3A 0.8230 . ?
O3 H3B 0.8231 . ?
N1 C3 1.337(5) 12_565 ?
N1 C3 1.337(5) . ?
C1 C2 1.387(7) . ?
C1 C2 1.387(7) 12_565 ?
C1 H1A 0.9300 . ?
C2 C3 1.377(7) . ?
C2 H2A 0.9300 . ?
C3 C4 1.506(6) . ?
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 Yb1 O1 C4 4.7(3) 12_565 . . . ?
O1 Yb1 O1 C4 160.1(4) 3_565 . . . ?
O1 Yb1 O1 C4 80.0(4) 2_665 . . . ?
O1 Yb1 O1 C4 -132.0(4) 11 . . . ?
O1 Yb1 O1 C4 -66.7(4) 10_665 . . . ?
N1 Yb1 O1 C4 113.3(4) 2_665 . . . ?
N1 Yb1 O1 C4 -132.0(4) 3_565 . . . ?
N1 Yb1 O1 C4 4.7(3) . . . . ?
O2 Co1 O2 C4 0(100) 13_665 . . . ?
O2 Co1 O2 C4 103.1(5) 16 . . . ?
O2 Co1 O2 C4 -76.9(5) 4_665 . . . ?
O3 Co1 O2 C4 -167.9(5) . . . . ?
O3 Co1 O2 C4 12.1(5) 13_665 . . . ?
O1 Yb1 N1 C3 -1.9(2) 12_565 . . 12_565 ?
O1 Yb1 N1 C3 142.0(3) 3_565 . . 12_565 ?
O1 Yb1 N1 C3 93.3(3) 2_665 . . 12_565 ?
O1 Yb1 N1 C3 -38.0(3) 11 . . 12_565 ?
O1 Yb1 N1 C3 178.1(2) . . . 12_565 ?
O1 Yb1 N1 C3 -86.7(3) 10_665 . . 12_565 ?
N1 Yb1 N1 C3 47.1(2) 2_665 . . 12_565 ?
N1 Yb1 N1 C3 -132.9(2) 3_565 . . 12_565 ?
O1 Yb1 N1 C3 178.1(2) 12_565 . . . ?
O1 Yb1 N1 C3 -38.0(3) 3_565 . . . ?
O1 Yb1 N1 C3 -86.7(3) 2_665 . . . ?
O1 Yb1 N1 C3 142.0(3) 11 . . . ?
O1 Yb1 N1 C3 -1.9(2) . . . . ?
O1 Yb1 N1 C3 93.3(3) 10_665 . . . ?
N1 Yb1 N1 C3 -132.9(2) 2_665 . . . ?
N1 Yb1 N1 C3 47.1(2) 3_565 . . . ?
C2 C1 C2 C3 -1.1(4) 12_565 . . . ?
C3 N1 C3 C2 -1.2(4) 12_565 . . . ?
Yb1 N1 C3 C2 178.8(4) . . . . ?
C3 N1 C3 C4 179.6(5) 12_565 . . . ?
Yb1 N1 C3 C4 -0.4(5) . . . . ?
C1 C2 C3 N1 2.3(8) . . . . ?
C1 C2 C3 C4 -178.6(4) . . . . ?
Co1 O2 C4 O1 2.9(9) . . . . ?
Co1 O2 C4 C3 -177.5(3) . . . . ?
Yb1 O1 C4 O2 173.1(4) . . . . ?
Yb1 O1 C4 C3 -6.5(6) . . . . ?
N1 C3 C4 O2 -175.4(4) . . . . ?
C2 C3 C4 O2 5.4(8) . . . . ?
N1 C3 C4 O1 4.3(6) . . . . ?
C2 C3 C4 O1 -174.9(5) . . . . ?
