#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/65/4306512.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_4306512
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 Ho2 Mn3 N6 O59.5'
_chemical_formula_weight         2112.78
_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                   14.419(2)
_cell_length_b                   14.419(2)
_cell_length_c                   34.057(10)
_cell_measurement_reflns_used    988
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.22
_cell_measurement_theta_min      2.83
_cell_volume                     6132(2)
_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 0.987
_diffrn_measured_fraction_theta_max 0.979
_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  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            6528
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    2.478
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.715502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3168
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.276
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         2750
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0369
_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)+(0.0627P)²+14.8242P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1098
_reflns_number_gt                2358
_reflns_number_total             2750
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801332a_si_001_3.cif
_cod_data_source_block           Ho-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               4306512
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
Ho1 Ho 0.6667 0.3333 0.114384(11) 0.02246(15) Uani 1 3 d S . .
Mn1 Mn 1.0000 0.5000 0.0000 0.0531(4) Uani 1 2 d S . .
N1 N 0.7481(3) 0.2180(3) 0.11204(11) 0.0240(8) Uani 1 1 d . . .
O1 O 0.8031(3) 0.3803(3) 0.06573(11) 0.0345(8) Uani 1 1 d . . .
O2 O 0.9279(3) 0.3587(3) 0.03560(13) 0.0503(11) Uani 1 1 d . . .
O3 O 0.6013(3) 0.1912(3) 0.16207(10) 0.0304(8) Uani 1 1 d . . .
O4 O 0.5799(4) 0.0359(3) 0.18318(14) 0.0559(12) Uani 1 1 d . . .
O5 O 0.8844(3) 0.0274(3) 0.10479(12) 0.0423(10) Uani 1 1 d . . .
H5 H 0.8651 -0.0149 0.1232 0.063 Uiso 1 1 calc R . .
C1 C 0.8556(4) 0.3335(4) 0.06057(15) 0.0305(11) Uani 1 1 d . . .
C2 C 0.8258(4) 0.2377(4) 0.08626(14) 0.0264(10) Uani 1 1 d . . .
C3 C 0.8720(4) 0.1747(4) 0.08320(15) 0.0302(11) Uani 1 1 d . . .
H3 H 0.9265 0.1913 0.0651 0.036 Uiso 1 1 calc R . .
C4 C 0.8367(4) 0.0864(4) 0.10730(15) 0.0292(11) Uani 1 1 d . . .
C5 C 0.7531(4) 0.0630(4) 0.13378(15) 0.0278(10) Uani 1 1 d . . .
H5A H 0.7259 0.0030 0.1499 0.033 Uiso 1 1 calc R . .
C6 C 0.7128(4) 0.1313(4) 0.13516(15) 0.0256(10) Uani 1 1 d . . .
C7 C 0.6241(4) 0.1167(4) 0.16264(15) 0.0299(11) Uani 1 1 d . . .
O6 O 1.1475(5) 0.4892(5) -0.00184(19) 0.093(2) Uani 1 1 d . . .
O7 O 1.0555(7) 0.5943(5) 0.0538(2) 0.115(3) Uani 1 1 d . . .
O8 O 0.3333 0.6667 0.0364(5) 0.150(6) Uani 1 3 d SU . .
O9 O 0.1842(8) 0.3640(10) 0.0709(4) 0.220(6) Uani 1 1 d U . .
O10 O 0.1036(11) 0.5077(11) 0.1257(4) 0.098(4) Uani 0.50 1 d PU . .
O11 O 0.3333 0.6667 0.1163(7) 0.249(11) Uani 1 3 d SU . .
O12 O 0.104(3) 0.277(2) 0.0094(6) 0.253(16) Uani 0.50 1 d PU . .
O13 O 0.075(3) 0.143(3) 0.0275(6) 0.147(15) 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'
Ho Ho -0.2175 4.6783 '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 Ho1 O1 77.46(14) 3_665 . ?
O1 Ho1 O1 77.46(14) 3_665 2_655 ?
O1 Ho1 O1 77.46(14) . 2_655 ?
O1 Ho1 O3 146.02(12) 3_665 2_655 ?
O1 Ho1 O3 86.94(13) . 2_655 ?
O1 Ho1 O3 128.58(11) 2_655 2_655 ?
O1 Ho1 O3 86.94(13) 3_665 . ?
O1 Ho1 O3 128.58(11) . . ?
O1 Ho1 O3 146.02(12) 2_655 . ?
O3 Ho1 O3 79.47(13) 2_655 . ?
O1 Ho1 O3 128.58(11) 3_665 3_665 ?
O1 Ho1 O3 146.02(12) . 3_665 ?
O1 Ho1 O3 86.94(13) 2_655 3_665 ?
O3 Ho1 O3 79.47(13) 2_655 3_665 ?
O3 Ho1 O3 79.47(13) . 3_665 ?
O1 Ho1 N1 70.55(12) 3_665 . ?
O1 Ho1 N1 64.44(11) . . ?
O1 Ho1 N1 134.23(13) 2_655 . ?
O3 Ho1 N1 75.50(12) 2_655 . ?
O3 Ho1 N1 64.15(11) . . ?
O3 Ho1 N1 138.74(12) 3_665 . ?
O1 Ho1 N1 134.23(13) 3_665 2_655 ?
O1 Ho1 N1 70.55(12) . 2_655 ?
O1 Ho1 N1 64.44(11) 2_655 2_655 ?
O3 Ho1 N1 64.15(11) 2_655 2_655 ?
O3 Ho1 N1 138.74(12) . 2_655 ?
O3 Ho1 N1 75.50(12) 3_665 2_655 ?
N1 Ho1 N1 119.896(11) . 2_655 ?
O1 Ho1 N1 64.44(11) 3_665 3_665 ?
O1 Ho1 N1 134.23(13) . 3_665 ?
O1 Ho1 N1 70.55(12) 2_655 3_665 ?
O3 Ho1 N1 138.74(12) 2_655 3_665 ?
O3 Ho1 N1 75.50(12) . 3_665 ?
O3 Ho1 N1 64.15(11) 3_665 3_665 ?
N1 Ho1 N1 119.896(10) . 3_665 ?
N1 Ho1 N1 119.896(10) 2_655 3_665 ?
O2 Mn1 O2 180.0(2) 10_765 . ?
O2 Mn1 O7 88.3(2) 10_765 10_765 ?
O2 Mn1 O7 91.7(2) . 10_765 ?
O2 Mn1 O7 91.7(2) 10_765 . ?
O2 Mn1 O7 88.3(2) . . ?
O7 Mn1 O7 180.0(2) 10_765 . ?
O2 Mn1 O6 88.58(18) 10_765 10_765 ?
O2 Mn1 O6 91.42(18) . 10_765 ?
O7 Mn1 O6 90.1(3) 10_765 10_765 ?
O7 Mn1 O6 89.9(3) . 10_765 ?
O2 Mn1 O6 91.42(18) 10_765 . ?
O2 Mn1 O6 88.58(18) . . ?
O7 Mn1 O6 89.9(3) 10_765 . ?
O7 Mn1 O6 90.1(3) . . ?
O6 Mn1 O6 180.000(1) 10_765 . ?
C2 N1 C6 118.1(4) . . ?
C2 N1 Ho1 120.5(3) . . ?
C6 N1 Ho1 121.4(3) . . ?
C1 O1 Ho1 125.2(3) . . ?
C1 O2 Mn1 126.8(3) . . ?
C7 O3 Ho1 125.0(3) . . ?
C4 O5 H5 109.5 . . ?
O2 C1 O1 125.4(5) . . ?
O2 C1 C2 118.4(4) . . ?
O1 C1 C2 116.1(4) . . ?
N1 C2 C3 122.8(4) . . ?
N1 C2 C1 113.7(4) . . ?
C3 C2 C1 123.5(4) . . ?
C2 C3 C4 119.2(4) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
O5 C4 C3 118.6(4) . . ?
O5 C4 C5 122.8(4) . . ?
C3 C4 C5 118.6(4) . . ?
C6 C5 C4 118.1(4) . . ?
C6 C5 H5A 121.0 . . ?
C4 C5 H5A 121.0 . . ?
N1 C6 C5 123.2(4) . . ?
N1 C6 C7 113.2(4) . . ?
C5 C6 C7 123.6(4) . . ?
O4 C7 O3 125.4(5) . . ?
O4 C7 C6 119.1(4) . . ?
O3 C7 C6 115.5(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
Ho1 O1 2.397(3) 3_665 ?
Ho1 O1 2.397(3) . ?
Ho1 O1 2.397(3) 2_655 ?
Ho1 O3 2.407(3) 2_655 ?
Ho1 O3 2.407(3) . ?
Ho1 O3 2.407(3) 3_665 ?
Ho1 N1 2.471(4) . ?
Ho1 N1 2.471(4) 2_655 ?
Ho1 N1 2.471(4) 3_665 ?
Mn1 O2 2.141(4) 10_765 ?
Mn1 O2 2.141(4) . ?
Mn1 O7 2.181(7) 10_765 ?
Mn1 O7 2.181(7) . ?
Mn1 O6 2.210(5) 10_765 ?
Mn1 O6 2.210(5) . ?
N1 C2 1.337(6) . ?
N1 C6 1.344(6) . ?
O1 C1 1.253(6) . ?
O2 C1 1.250(6) . ?
O3 C7 1.271(6) . ?
O4 C7 1.228(6) . ?
O5 C4 1.337(6) . ?
O5 H5 0.8200 . ?
C1 C2 1.505(6) . ?
C2 C3 1.374(7) . ?
C3 C4 1.381(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.405(7) . ?
C5 C6 1.372(6) . ?
C5 H5A 0.9300 . ?
C6 C7 1.512(7) . ?
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 Ho1 N1 C2 85.7(4) 3_665 . . . ?
O1 Ho1 N1 C2 0.7(3) . . . . ?
O1 Ho1 N1 C2 37.4(4) 2_655 . . . ?
O3 Ho1 N1 C2 -92.9(4) 2_655 . . . ?
O3 Ho1 N1 C2 -178.1(4) . . . . ?
O3 Ho1 N1 C2 -147.4(3) 3_665 . . . ?
N1 Ho1 N1 C2 -44.8(4) 2_655 . . . ?
N1 Ho1 N1 C2 128.8(3) 3_665 . . . ?
O1 Ho1 N1 C6 -91.2(4) 3_665 . . . ?
O1 Ho1 N1 C6 -176.2(4) . . . . ?
O1 Ho1 N1 C6 -139.5(3) 2_655 . . . ?
O3 Ho1 N1 C6 90.2(4) 2_655 . . . ?
O3 Ho1 N1 C6 5.0(3) . . . . ?
O3 Ho1 N1 C6 35.7(4) 3_665 . . . ?
N1 Ho1 N1 C6 138.3(3) 2_655 . . . ?
N1 Ho1 N1 C6 -48.2(4) 3_665 . . . ?
O1 Ho1 O1 C1 -76.1(5) 3_665 . . . ?
O1 Ho1 O1 C1 -155.8(4) 2_655 . . . ?
O3 Ho1 O1 C1 73.5(4) 2_655 . . . ?
O3 Ho1 O1 C1 -0.4(5) . . . . ?
O3 Ho1 O1 C1 139.5(4) 3_665 . . . ?
N1 Ho1 O1 C1 -1.9(4) . . . . ?
N1 Ho1 O1 C1 137.2(4) 2_655 . . . ?
N1 Ho1 O1 C1 -109.6(4) 3_665 . . . ?
O2 Mn1 O2 C1 133(100) 10_765 . . . ?
O7 Mn1 O2 C1 -118.3(6) 10_765 . . . ?
O7 Mn1 O2 C1 61.7(6) . . . . ?
O6 Mn1 O2 C1 -28.2(5) 10_765 . . . ?
O6 Mn1 O2 C1 151.8(5) . . . . ?
O1 Ho1 O3 C7 61.3(4) 3_665 . . . ?
O1 Ho1 O3 C7 -9.9(4) . . . . ?
O1 Ho1 O3 C7 123.4(4) 2_655 . . . ?
O3 Ho1 O3 C7 -87.4(4) 2_655 . . . ?
O3 Ho1 O3 C7 -168.5(4) 3_665 . . . ?
N1 Ho1 O3 C7 -8.5(4) . . . . ?
N1 Ho1 O3 C7 -115.2(4) 2_655 . . . ?
N1 Ho1 O3 C7 125.7(4) 3_665 . . . ?
Mn1 O2 C1 O1 9.5(9) . . . . ?
Mn1 O2 C1 C2 -172.1(3) . . . . ?
Ho1 O1 C1 O2 -178.9(4) . . . . ?
Ho1 O1 C1 C2 2.6(7) . . . . ?
C6 N1 C2 C3 -1.5(7) . . . . ?
Ho1 N1 C2 C3 -178.5(4) . . . . ?
C6 N1 C2 C1 177.2(4) . . . . ?
Ho1 N1 C2 C1 0.2(5) . . . . ?
O2 C1 C2 N1 179.7(5) . . . . ?
O1 C1 C2 N1 -1.7(7) . . . . ?
O2 C1 C2 C3 -1.5(8) . . . . ?
O1 C1 C2 C3 177.0(5) . . . . ?
N1 C2 C3 C4 0.7(8) . . . . ?
C1 C2 C3 C4 -177.9(5) . . . . ?
C2 C3 C4 O5 -178.2(5) . . . . ?
C2 C3 C4 C5 1.0(8) . . . . ?
O5 C4 C5 C6 177.2(5) . . . . ?
C3 C4 C5 C6 -1.9(7) . . . . ?
C2 N1 C6 C5 0.6(7) . . . . ?
Ho1 N1 C6 C5 177.6(4) . . . . ?
C2 N1 C6 C7 -179.2(4) . . . . ?
Ho1 N1 C6 C7 -2.2(5) . . . . ?
C4 C5 C6 N1 1.1(7) . . . . ?
C4 C5 C6 C7 -179.1(5) . . . . ?
Ho1 O3 C7 O4 -169.1(4) . . . . ?
Ho1 O3 C7 C6 10.5(6) . . . . ?
N1 C6 C7 O4 174.7(5) . . . . ?
C5 C6 C7 O4 -5.1(8) . . . . ?
N1 C6 C7 O3 -4.9(6) . . . . ?
C5 C6 C7 O3 175.3(5) . . . . ?
