#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/65/4306510.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_4306510
loop_
_publ_author_name
'Hong-Ling Gao'
'Bin Zhao'
'Xiao-Qing Zhao'
'You Song'
'Peng Cheng'
'Dai-Zheng Liao'
'Shi-Ping Yan'
_publ_section_title
;
Structures and Magnetic Properties of Ferromagnetic Coupling 2D Ln-M
Heterometallic Coordination Polymers (Ln = Ho, Er; M = Mn, Zn)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11057
_journal_page_last               11061
_journal_paper_doi               10.1021/ic801332a
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C42 H77 Er2 Mn3 N3 O59.5'
_chemical_formula_weight         2117.44
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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            3
_cell_length_a                   14.453(3)
_cell_length_b                   14.453(3)
_cell_length_c                   34.208(12)
_cell_measurement_reflns_used    797
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.51
_cell_measurement_theta_min      3.34
_cell_volume                     6188(3)
_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 0.998
_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  0.0830
_diffrn_reflns_av_sigmaI/netI    0.0764
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            11892
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    2.571
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.705629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3174
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.975
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.174
_refine_ls_extinction_coef       0.00033(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         2835
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0472
_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)+(0.0789P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1421
_reflns_number_gt                2171
_reflns_number_total             2835
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801332a_si_001_1.cif
_cod_data_source_block           Er-Mn
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
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 1527 2010-12-29 10:47:43Z saulius 

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 

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constra' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4306510
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Er1 Er 0.6667 0.3333 0.113994(16) 0.0227(2) Uani 1 3 d S . .
Mn1 Mn 1.0000 0.5000 0.0000 0.0532(6) Uani 1 2 d S . .
N1 N 0.7473(4) 0.2183(4) 0.11153(15) 0.0227(12) Uani 1 1 d . . .
O1 O 0.8028(4) 0.3805(4) 0.06561(14) 0.0323(11) Uani 1 1 d . . .
O2 O 0.9278(5) 0.3585(5) 0.03561(17) 0.0512(16) Uani 1 1 d . . .
O3 O 0.6003(4) 0.1917(4) 0.16134(14) 0.0299(11) Uani 1 1 d . . .
O4 O 0.5792(5) 0.0375(5) 0.18304(19) 0.0558(17) Uani 1 1 d . . .
O5 O 0.8848(4) 0.0289(4) 0.10534(16) 0.0416(14) Uani 1 1 d . . .
H5 H 0.8543 -0.0228 0.1199 0.062 Uiso 1 1 calc R . .
C1 C 0.8552(6) 0.3340(5) 0.0602(2) 0.0299(16) Uani 1 1 d . . .
C2 C 0.8260(5) 0.2382(5) 0.08613(19) 0.0267(15) Uani 1 1 d . . .
C3 C 0.8727(6) 0.1759(6) 0.0834(2) 0.0321(16) Uani 1 1 d . . .
H3 H 0.9277 0.1928 0.0657 0.039 Uiso 1 1 calc R . .
C4 C 0.8369(6) 0.0877(6) 0.1074(2) 0.0308(16) Uani 1 1 d . . .
C5 C 0.7535(5) 0.0648(5) 0.1340(2) 0.0283(15) Uani 1 1 d . . .
H5A H 0.7275 0.0061 0.1506 0.034 Uiso 1 1 calc R . .
C6 C 0.7121(5) 0.1323(5) 0.13466(18) 0.0232(14) Uani 1 1 d . . .
C7 C 0.6235(5) 0.1176(5) 0.1623(2) 0.0288(16) Uani 1 1 d . . .
O6 O 1.1482(7) 0.4896(7) -0.0016(2) 0.091(3) Uani 1 1 d . . .
O7 O 1.0563(8) 0.5945(7) 0.0537(3) 0.111(3) Uani 1 1 d . . .
O8 O 0.3333 0.6667 0.0367(6) 0.141(7) Uani 1 3 d SU . .
O9 O 0.1853(10) 0.3643(12) 0.0699(5) 0.208(7) Uani 1 1 d U . .
O10 O 0.1025(15) 0.5093(16) 0.1244(5) 0.104(6) Uani 0.50 1 d PU . .
O11 O 0.3333 0.6667 0.1148(11) 0.320(19) Uani 1 3 d SU . .
O12 O 0.102(3) 0.275(2) 0.0092(7) 0.224(17) Uani 0.50 1 d PU . .
O13 O 0.075(4) 0.149(4) 0.0263(8) 0.144(18) Uani 0.25 1 d PU . .
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 '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 Er1 O1 77.50(19) . 3_665 ?
O1 Er1 O1 77.50(19) . 2_655 ?
O1 Er1 O1 77.50(19) 3_665 2_655 ?
O1 Er1 O3 86.79(17) . 2_655 ?
O1 Er1 O3 145.49(16) 3_665 2_655 ?
O1 Er1 O3 129.02(15) 2_655 2_655 ?
O1 Er1 O3 129.02(15) . . ?
O1 Er1 O3 86.79(17) 3_665 . ?
O1 Er1 O3 145.49(16) 2_655 . ?
O3 Er1 O3 79.53(17) 2_655 . ?
O1 Er1 O3 145.49(16) . 3_665 ?
O1 Er1 O3 129.02(15) 3_665 3_665 ?
O1 Er1 O3 86.79(17) 2_655 3_665 ?
O3 Er1 O3 79.53(17) 2_655 3_665 ?
O3 Er1 O3 79.53(17) . 3_665 ?
O1 Er1 N1 64.52(16) . . ?
O1 Er1 N1 70.28(17) 3_665 . ?
O1 Er1 N1 134.16(17) 2_655 . ?
O3 Er1 N1 75.24(17) 2_655 . ?
O3 Er1 N1 64.52(16) . . ?
O3 Er1 N1 138.96(17) 3_665 . ?
O1 Er1 N1 70.28(17) . 2_655 ?
O1 Er1 N1 134.16(17) 3_665 2_655 ?
O1 Er1 N1 64.52(16) 2_655 2_655 ?
O3 Er1 N1 64.52(16) 2_655 2_655 ?
O3 Er1 N1 138.96(17) . 2_655 ?
O3 Er1 N1 75.24(17) 3_665 2_655 ?
N1 Er1 N1 119.884(15) . 2_655 ?
O1 Er1 N1 134.16(17) . 3_665 ?
O1 Er1 N1 64.52(16) 3_665 3_665 ?
O1 Er1 N1 70.28(17) 2_655 3_665 ?
O3 Er1 N1 138.96(17) 2_655 3_665 ?
O3 Er1 N1 75.24(17) . 3_665 ?
O3 Er1 N1 64.52(16) 3_665 3_665 ?
N1 Er1 N1 119.884(15) . 3_665 ?
N1 Er1 N1 119.884(14) 2_655 3_665 ?
O2 Mn1 O2 180.0(3) . 10_765 ?
O2 Mn1 O7 88.3(3) . . ?
O2 Mn1 O7 91.7(3) 10_765 . ?
O2 Mn1 O7 91.7(3) . 10_765 ?
O2 Mn1 O7 88.3(3) 10_765 10_765 ?
O7 Mn1 O7 180.0(5) . 10_765 ?
O2 Mn1 O6 88.6(2) . . ?
O2 Mn1 O6 91.4(2) 10_765 . ?
O7 Mn1 O6 89.5(4) . . ?
O7 Mn1 O6 90.5(4) 10_765 . ?
O2 Mn1 O6 91.4(2) . 10_765 ?
O2 Mn1 O6 88.6(2) 10_765 10_765 ?
O7 Mn1 O6 90.5(4) . 10_765 ?
O7 Mn1 O6 89.5(4) 10_765 10_765 ?
O6 Mn1 O6 180.0 . 10_765 ?
C6 N1 C2 117.9(5) . . ?
C6 N1 Er1 121.1(4) . . ?
C2 N1 Er1 120.9(4) . . ?
C1 O1 Er1 125.5(4) . . ?
C1 O2 Mn1 126.1(5) . . ?
C7 O3 Er1 125.0(4) . . ?
C4 O5 H5 109.5 . . ?
O2 C1 O1 126.5(6) . . ?
O2 C1 C2 117.5(6) . . ?
O1 C1 C2 116.0(6) . . ?
N1 C2 C3 123.1(6) . . ?
N1 C2 C1 113.1(6) . . ?
C3 C2 C1 123.9(6) . . ?
C2 C3 C4 119.0(7) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
O5 C4 C3 118.7(6) . . ?
O5 C4 C5 122.5(6) . . ?
C3 C4 C5 118.8(6) . . ?
C6 C5 C4 117.8(6) . . ?
C6 C5 H5A 121.1 . . ?
C4 C5 H5A 121.1 . . ?
N1 C6 C5 123.4(6) . . ?
N1 C6 C7 113.6(6) . . ?
C5 C6 C7 123.1(6) . . ?
O4 C7 O3 125.1(6) . . ?
O4 C7 C6 119.8(6) . . ?
O3 C7 C6 115.1(6) . . ?
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
Er1 O1 2.395(5) . ?
Er1 O1 2.395(5) 3_665 ?
Er1 O1 2.395(5) 2_655 ?
Er1 O3 2.403(5) 2_655 ?
Er1 O3 2.403(5) . ?
Er1 O3 2.403(5) 3_665 ?
Er1 N1 2.463(5) . ?
Er1 N1 2.463(5) 2_655 ?
Er1 N1 2.463(5) 3_665 ?
Mn1 O2 2.150(5) . ?
Mn1 O2 2.150(5) 10_765 ?
Mn1 O7 2.190(8) . ?
Mn1 O7 2.190(8) 10_765 ?
Mn1 O6 2.222(7) . ?
Mn1 O6 2.222(7) 10_765 ?
N1 C6 1.340(8) . ?
N1 C2 1.344(8) . ?
O1 C1 1.251(8) . ?
O2 C1 1.251(8) . ?
O3 C7 1.271(8) . ?
O4 C7 1.230(8) . ?
O5 C4 1.340(8) . ?
O5 H5 0.8200 . ?
C1 C2 1.516(9) . ?
C2 C3 1.371(10) . ?
C3 C4 1.380(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.412(10) . ?
C5 C6 1.377(9) . ?
C5 H5A 0.9300 . ?
C6 C7 1.519(9) . ?
O12 O13 1.77(5) . ?
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 Er1 N1 C6 -176.7(5) . . . . ?
O1 Er1 N1 C6 -91.6(5) 3_665 . . . ?
O1 Er1 N1 C6 -139.6(4) 2_655 . . . ?
O3 Er1 N1 C6 89.7(5) 2_655 . . . ?
O3 Er1 N1 C6 4.5(4) . . . . ?
O3 Er1 N1 C6 35.8(6) 3_665 . . . ?
N1 Er1 N1 C6 138.1(4) 2_655 . . . ?
N1 Er1 N1 C6 -48.7(6) 3_665 . . . ?
O1 Er1 N1 C2 1.4(5) . . . . ?
O1 Er1 N1 C2 86.6(5) 3_665 . . . ?
O1 Er1 N1 C2 38.5(6) 2_655 . . . ?
O3 Er1 N1 C2 -92.1(5) 2_655 . . . ?
O3 Er1 N1 C2 -177.4(5) . . . . ?
O3 Er1 N1 C2 -146.1(4) 3_665 . . . ?
N1 Er1 N1 C2 -43.8(6) 2_655 . . . ?
N1 Er1 N1 C2 129.4(4) 3_665 . . . ?
O1 Er1 O1 C1 -75.7(7) 3_665 . . . ?
O1 Er1 O1 C1 -155.4(6) 2_655 . . . ?
O3 Er1 O1 C1 73.4(6) 2_655 . . . ?
O3 Er1 O1 C1 -0.4(7) . . . . ?
O3 Er1 O1 C1 139.6(5) 3_665 . . . ?
N1 Er1 O1 C1 -1.8(5) . . . . ?
N1 Er1 O1 C1 137.4(6) 2_655 . . . ?
N1 Er1 O1 C1 -109.6(6) 3_665 . . . ?
O2 Mn1 O2 C1 -144(100) 10_765 . . . ?
O7 Mn1 O2 C1 62.4(7) . . . . ?
O7 Mn1 O2 C1 -117.6(7) 10_765 . . . ?
O6 Mn1 O2 C1 152.0(7) . . . . ?
O6 Mn1 O2 C1 -28.0(7) 10_765 . . . ?
O1 Er1 O3 C7 -8.9(6) . . . . ?
O1 Er1 O3 C7 62.1(5) 3_665 . . . ?
O1 Er1 O3 C7 124.5(5) 2_655 . . . ?
O3 Er1 O3 C7 -86.0(6) 2_655 . . . ?
O3 Er1 O3 C7 -167.2(6) 3_665 . . . ?
N1 Er1 O3 C7 -7.5(5) . . . . ?
N1 Er1 O3 C7 -114.6(5) 2_655 . . . ?
N1 Er1 O3 C7 126.6(6) 3_665 . . . ?
Mn1 O2 C1 O1 8.7(12) . . . . ?
Mn1 O2 C1 C2 -171.9(5) . . . . ?
Er1 O1 C1 O2 -178.7(6) . . . . ?
Er1 O1 C1 C2 1.9(9) . . . . ?
C6 N1 C2 C3 -1.2(10) . . . . ?
Er1 N1 C2 C3 -179.4(5) . . . . ?
C6 N1 C2 C1 177.1(6) . . . . ?
Er1 N1 C2 C1 -1.0(8) . . . . ?
O2 C1 C2 N1 -179.9(7) . . . . ?
O1 C1 C2 N1 -0.5(9) . . . . ?
O2 C1 C2 C3 -1.6(11) . . . . ?
O1 C1 C2 C3 177.9(7) . . . . ?
N1 C2 C3 C4 0.9(11) . . . . ?
C1 C2 C3 C4 -177.3(7) . . . . ?
C2 C3 C4 O5 -178.2(7) . . . . ?
C2 C3 C4 C5 -0.2(11) . . . . ?
O5 C4 C5 C6 177.9(7) . . . . ?
C3 C4 C5 C6 0.0(10) . . . . ?
C2 N1 C6 C5 1.0(10) . . . . ?
Er1 N1 C6 C5 179.2(5) . . . . ?
C2 N1 C6 C7 179.8(6) . . . . ?
Er1 N1 C6 C7 -2.1(7) . . . . ?
C4 C5 C6 N1 -0.4(10) . . . . ?
C4 C5 C6 C7 -179.1(6) . . . . ?
Er1 O3 C7 O4 -169.7(6) . . . . ?
Er1 O3 C7 C6 9.2(8) . . . . ?
N1 C6 C7 O4 174.8(7) . . . . ?
C5 C6 C7 O4 -6.5(11) . . . . ?
N1 C6 C7 O3 -4.2(9) . . . . ?
C5 C6 C7 O3 174.6(6) . . . . ?
