#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:29:40 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179847 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/43/7014339.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_7014339
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 Dy2 N6 O37'
_chemical_formula_weight         1726.62
_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                   15.2196(8)
_cell_length_b                   15.2196(8)
_cell_length_c                   15.4737(15)
_cell_measurement_reflns_used    5875
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.68
_cell_volume                     3104.1(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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0552
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15971
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    3.264
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.744949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1694
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         1108
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.177
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0235
_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)+(0.0227P)²+10.9811P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0588
_refine_ls_wR_factor_ref         0.0706
_reflns_number_gt                818
_reflns_number_total             1108
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00516A.TXT
_cod_data_source_block           16
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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               7014339
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
Dy1 Dy 0.3333 0.6667 0.2500 0.01592(14) Uani 1 6 d S . .
Co1 Co 0.5000 0.5000 0.5000 0.0170(2) Uani 1 4 d S . .
O1 O 0.3871(3) 0.4487(2) 0.4075(2) 0.0346(8) Uani 1 1 d . . .
O2 O 0.3888(2) 0.5878(2) 0.35662(18) 0.0263(6) Uani 1 1 d . . .
O3 O 0.4856(3) 0.3507(3) 0.5000 0.0267(9) Uani 1 2 d S . .
H3A H 0.5129 0.3490 0.5469 0.07(2) Uiso 1 1 d R . .
N1 N 0.23940(16) 0.4788(3) 0.2500 0.0196(9) Uani 1 2 d S . .
C1 C 0.3547(3) 0.4927(3) 0.3608(3) 0.0232(9) Uani 1 1 d . . .
C2 C 0.2661(3) 0.4274(3) 0.3036(3) 0.0239(9) Uani 1 1 d . . .
C3 C 0.2148(4) 0.3226(3) 0.3062(3) 0.0359(11) Uani 1 1 d . . .
H3 H 0.2339 0.2884 0.3449 0.051(16) Uiso 1 1 calc R . .
C4 C 0.1348(2) 0.2695(5) 0.2500 0.0453(17) Uani 1 2 d S . .
H4 H 0.0995 0.1990 0.2500 0.11(4) Uiso 1 2 calc SR . .
O4 O 0.2654(9) 0.2114(10) 0.5000 0.185(6) Uani 1 2 d S . .
O5 O 0.0000 0.0000 0.177(5) 0.27(4) Uani 0.50 6 d SP . .
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'
Dy Dy -0.1892 4.4098 '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
O2 Dy1 O2 144.92(14) 11 2_665 ?
O2 Dy1 O2 78.86(10) 11 12_565 ?
O2 Dy1 O2 86.27(13) 2_665 12_565 ?
O2 Dy1 O2 86.27(14) 11 3_565 ?
O2 Dy1 O2 78.86(10) 2_665 3_565 ?
O2 Dy1 O2 129.27(14) 12_565 3_565 ?
O2 Dy1 O2 78.86(10) 11 10_665 ?
O2 Dy1 O2 129.27(14) 2_665 10_665 ?
O2 Dy1 O2 78.86(10) 12_565 10_665 ?
O2 Dy1 O2 144.92(14) 3_565 10_665 ?
O2 Dy1 O2 129.27(14) 11 . ?
O2 Dy1 O2 78.86(10) 2_665 . ?
O2 Dy1 O2 144.92(14) 12_565 . ?
O2 Dy1 O2 78.86(10) 3_565 . ?
O2 Dy1 O2 86.27(13) 10_665 . ?
O2 Dy1 N1 72.46(7) 11 3_565 ?
O2 Dy1 N1 72.46(7) 2_665 3_565 ?
O2 Dy1 N1 64.64(7) 12_565 3_565 ?
O2 Dy1 N1 64.64(7) 3_565 3_565 ?
O2 Dy1 N1 136.86(7) 10_665 3_565 ?
O2 Dy1 N1 136.86(7) . 3_565 ?
O2 Dy1 N1 64.64(7) 11 . ?
O2 Dy1 N1 136.86(7) 2_665 . ?
O2 Dy1 N1 136.86(7) 12_565 . ?
O2 Dy1 N1 72.46(7) 3_565 . ?
O2 Dy1 N1 72.46(7) 10_665 . ?
O2 Dy1 N1 64.64(7) . . ?
N1 Dy1 N1 120.0 3_565 . ?
O2 Dy1 N1 136.86(7) 11 2_665 ?
O2 Dy1 N1 64.64(7) 2_665 2_665 ?
O2 Dy1 N1 72.46(7) 12_565 2_665 ?
O2 Dy1 N1 136.86(7) 3_565 2_665 ?
O2 Dy1 N1 64.64(7) 10_665 2_665 ?
O2 Dy1 N1 72.46(7) . 2_665 ?
N1 Dy1 N1 120.0 3_565 2_665 ?
N1 Dy1 N1 120.0 . 2_665 ?
O1 Co1 O1 180.000(1) . 13_666 ?
O1 Co1 O1 92.3(2) . 4_665 ?
O1 Co1 O1 87.7(2) 13_666 4_665 ?
O1 Co1 O1 87.7(2) . 16_556 ?
O1 Co1 O1 92.3(2) 13_666 16_556 ?
O1 Co1 O1 180.000(1) 4_665 16_556 ?
O1 Co1 O3 88.55(12) . . ?
O1 Co1 O3 91.45(12) 13_666 . ?
O1 Co1 O3 91.45(12) 4_665 . ?
O1 Co1 O3 88.55(12) 16_556 . ?
O1 Co1 O3 91.45(12) . 13_666 ?
O1 Co1 O3 88.55(12) 13_666 13_666 ?
O1 Co1 O3 88.55(12) 4_665 13_666 ?
O1 Co1 O3 91.45(12) 16_556 13_666 ?
O3 Co1 O3 180.000(1) . 13_666 ?
C1 O1 Co1 132.7(3) . . ?
C1 O2 Dy1 123.5(3) . . ?
Co1 O3 H3A 103.8 . . ?
C2 N1 C2 119.0(5) . 11 ?
C2 N1 Dy1 120.5(2) . . ?
C2 N1 Dy1 120.5(2) 11 . ?
O1 C1 O2 126.7(4) . . ?
O1 C1 C2 116.9(4) . . ?
O2 C1 C2 116.4(3) . . ?
N1 C2 C3 122.2(4) . . ?
N1 C2 C1 114.5(4) . . ?
C3 C2 C1 123.3(4) . . ?
C4 C3 C2 118.6(4) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C3 C4 C3 119.2(6) . 11 ?
C3 C4 H4 120.4 . . ?
C3 C4 H4 120.4 11 . ?
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
Dy1 O2 2.427(3) 11 ?
Dy1 O2 2.427(3) 2_665 ?
Dy1 O2 2.427(3) 12_565 ?
Dy1 O2 2.427(3) 3_565 ?
Dy1 O2 2.427(3) 10_665 ?
Dy1 O2 2.427(3) . ?
Dy1 N1 2.476(4) 3_565 ?
Dy1 N1 2.476(4) . ?
Dy1 N1 2.476(4) 2_665 ?
Co1 O1 2.066(3) . ?
Co1 O1 2.066(3) 13_666 ?
Co1 O1 2.066(3) 4_665 ?
Co1 O1 2.066(3) 16_556 ?
Co1 O3 2.171(4) . ?
Co1 O3 2.171(4) 13_666 ?
O1 C1 1.243(5) . ?
O2 C1 1.271(5) . ?
O3 H3A 0.8430 . ?
N1 C2 1.335(5) . ?
N1 C2 1.335(5) 11 ?
C1 C2 1.501(6) . ?
C2 C3 1.382(6) . ?
C3 C4 1.381(6) . ?
C3 H3 0.9300 . ?
C4 C3 1.381(6) 11 ?
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 Co1 O1 C1 -21(98) 13_666 . . . ?
O1 Co1 O1 C1 -77.9(4) 4_665 . . . ?
O1 Co1 O1 C1 102.1(4) 16_556 . . . ?
O3 Co1 O1 C1 -169.3(4) . . . . ?
O3 Co1 O1 C1 10.7(4) 13_666 . . . ?
O2 Dy1 O2 C1 6.0(3) 11 . . . ?
O2 Dy1 O2 C1 162.4(3) 2_665 . . . ?
O2 Dy1 O2 C1 -130.9(3) 12_565 . . . ?
O2 Dy1 O2 C1 81.7(4) 3_565 . . . ?
O2 Dy1 O2 C1 -66.4(3) 10_665 . . . ?
N1 Dy1 O2 C1 113.6(3) 3_565 . . . ?
N1 Dy1 O2 C1 6.0(3) . . . . ?
N1 Dy1 O2 C1 -130.9(3) 2_665 . . . ?
O2 Dy1 N1 C2 177.3(2) 11 . . . ?
O2 Dy1 N1 C2 -37.7(2) 2_665 . . . ?
O2 Dy1 N1 C2 142.3(2) 12_565 . . . ?
O2 Dy1 N1 C2 -88.4(2) 3_565 . . . ?
O2 Dy1 N1 C2 91.6(2) 10_665 . . . ?
O2 Dy1 N1 C2 -2.7(2) . . . . ?
N1 Dy1 N1 C2 -133.9(2) 3_565 . . . ?
N1 Dy1 N1 C2 46.1(2) 2_665 . . . ?
O2 Dy1 N1 C2 -2.7(2) 11 . . 11 ?
O2 Dy1 N1 C2 142.3(2) 2_665 . . 11 ?
O2 Dy1 N1 C2 -37.7(2) 12_565 . . 11 ?
O2 Dy1 N1 C2 91.6(2) 3_565 . . 11 ?
O2 Dy1 N1 C2 -88.4(2) 10_665 . . 11 ?
O2 Dy1 N1 C2 177.3(2) . . . 11 ?
N1 Dy1 N1 C2 46.1(2) 3_565 . . 11 ?
N1 Dy1 N1 C2 -133.9(2) 2_665 . . 11 ?
Co1 O1 C1 O2 3.2(7) . . . . ?
Co1 O1 C1 C2 -176.8(3) . . . . ?
Dy1 O2 C1 O1 171.8(3) . . . . ?
Dy1 O2 C1 C2 -8.2(5) . . . . ?
C2 N1 C2 C3 -0.7(4) 11 . . . ?
Dy1 N1 C2 C3 179.3(4) . . . . ?
C2 N1 C2 C1 -180.0(4) 11 . . . ?
Dy1 N1 C2 C1 0.0(4) . . . . ?
O1 C1 C2 N1 -174.9(3) . . . . ?
O2 C1 C2 N1 5.1(5) . . . . ?
O1 C1 C2 C3 5.8(7) . . . . ?
O2 C1 C2 C3 -174.1(4) . . . . ?
N1 C2 C3 C4 1.4(7) . . . . ?
C1 C2 C3 C4 -179.4(4) . . . . ?
C2 C3 C4 C3 -0.7(3) . . . 11 ?
