#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:29:40 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179847 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/43/7014348.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_7014348
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 Fe3 Ho2 N6 O37'
_chemical_formula_weight         1722.24
_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                   15.187(2)
_cell_length_b                   15.187(2)
_cell_length_c                   15.616(4)
_cell_measurement_reflns_used    976
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.30
_cell_measurement_theta_min      2.68
_cell_volume                     3119.2(10)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0599
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_max       18
_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       -17
_diffrn_reflns_number            16395
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    3.289
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.837821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1692
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     77
_refine_ls_number_reflns         1113
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0266
_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)+(0.0267P)²+6.9797P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0608
_refine_ls_wR_factor_ref         0.0683
_reflns_number_gt                839
_reflns_number_total             1113
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00516A.TXT
_cod_data_source_block           8
_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 

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 
;
_cod_original_sg_symbol_H-M      P6/mcc
_cod_database_code               7014348
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
Ho1 Ho 0.3333 0.6667 0.2500 0.01708(14) Uani 1 6 d S . .
Fe2 Fe 0.5000 1.0000 0.0000 0.0178(2) Uani 1 4 d S . .
O1 O 0.3883(2) 0.8002(2) 0.14427(17) 0.0274(7) Uani 1 1 d . . .
O2 O 0.3851(2) 0.9356(2) 0.0916(2) 0.0363(8) Uani 1 1 d . . .
O3 O 0.4868(3) 1.1381(3) 0.0000 0.0279(10) Uani 1 2 d S . .
H3 H 0.5172 1.1735 -0.0415 0.034 Uiso 0.50 1 d PR . .
N1 N 0.23969(16) 0.76031(16) 0.2500 0.0216(9) Uani 1 2 d S . .
C1 C 0.3541(3) 0.8604(3) 0.1390(3) 0.0248(9) Uani 1 1 d . . .
C2 C 0.2662(3) 0.8385(3) 0.1961(3) 0.0246(9) Uani 1 1 d . . .
C3 C 0.2150(4) 0.8914(3) 0.1939(3) 0.0376(12) Uani 1 1 d . . .
H3A H 0.2337 0.9444 0.1553 0.045 Uiso 1 1 d R . .
C4 C 0.1349(2) 0.8651(2) 0.2500 0.0476(17) Uani 1 2 d S . .
H4 H 0.0996 0.9004 0.2500 0.057 Uiso 1 2 d SR . .
O4 O 0.2638(10) 0.0544(13) 0.0000 0.208(7) Uani 1 2 d S . .
O5 O 0.0000 0.0000 0.190(6) 0.32(7) 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'
Fe Fe 0.3463 0.8444 '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 145.16(14) 2_665 11 ?
O1 Ho1 O1 86.82(13) 2_665 10_665 ?
O1 Ho1 O1 78.45(10) 11 10_665 ?
O1 Ho1 O1 78.45(10) 2_665 . ?
O1 Ho1 O1 86.82(13) 11 . ?
O1 Ho1 O1 129.43(13) 10_665 . ?
O1 Ho1 O1 129.43(14) 2_665 12_565 ?
O1 Ho1 O1 78.45(10) 11 12_565 ?
O1 Ho1 O1 78.45(10) 10_665 12_565 ?
O1 Ho1 O1 145.16(14) . 12_565 ?
O1 Ho1 O1 78.45(10) 2_665 3_565 ?
O1 Ho1 O1 129.43(14) 11 3_565 ?
O1 Ho1 O1 145.16(14) 10_665 3_565 ?
O1 Ho1 O1 78.45(10) . 3_565 ?
O1 Ho1 O1 86.82(13) 12_565 3_565 ?
O1 Ho1 N1 72.58(7) 2_665 . ?
O1 Ho1 N1 72.58(7) 11 . ?
O1 Ho1 N1 64.72(7) 10_665 . ?
O1 Ho1 N1 64.72(7) . . ?
O1 Ho1 N1 136.59(7) 12_565 . ?
O1 Ho1 N1 136.59(7) 3_565 . ?
O1 Ho1 N1 136.59(7) 2_665 3_565 ?
O1 Ho1 N1 64.72(7) 11 3_565 ?
O1 Ho1 N1 136.59(7) 10_665 3_565 ?
O1 Ho1 N1 72.58(7) . 3_565 ?
O1 Ho1 N1 72.58(7) 12_565 3_565 ?
O1 Ho1 N1 64.72(7) 3_565 3_565 ?
N1 Ho1 N1 120.0 . 3_565 ?
O1 Ho1 N1 64.72(7) 2_665 2_665 ?
O1 Ho1 N1 136.59(7) 11 2_665 ?
O1 Ho1 N1 72.58(7) 10_665 2_665 ?
O1 Ho1 N1 136.59(7) . 2_665 ?
O1 Ho1 N1 64.72(7) 12_565 2_665 ?
O1 Ho1 N1 72.58(7) 3_565 2_665 ?
N1 Ho1 N1 120.0 . 2_665 ?
N1 Ho1 N1 120.0 3_565 2_665 ?
O2 Fe2 O2 180.000(1) 16 4_675 ?
O2 Fe2 O2 93.31(19) 16 13_675 ?
O2 Fe2 O2 86.69(19) 4_675 13_675 ?
O2 Fe2 O2 86.69(19) 16 . ?
O2 Fe2 O2 93.31(19) 4_675 . ?
O2 Fe2 O2 180.0 13_675 . ?
O2 Fe2 O3 89.62(12) 16 . ?
O2 Fe2 O3 90.38(12) 4_675 . ?
O2 Fe2 O3 90.38(12) 13_675 . ?
O2 Fe2 O3 89.62(12) . . ?
O2 Fe2 O3 90.38(12) 16 13_675 ?
O2 Fe2 O3 89.62(12) 4_675 13_675 ?
O2 Fe2 O3 89.62(12) 13_675 13_675 ?
O2 Fe2 O3 90.38(12) . 13_675 ?
O3 Fe2 O3 180.000(1) . 13_675 ?
C1 O1 Ho1 124.0(3) . . ?
C1 O2 Fe2 133.2(3) . . ?
Fe2 O3 H3 109.5 . . ?
C2 N1 C2 119.2(5) . 10_665 ?
C2 N1 Ho1 120.4(2) . . ?
C2 N1 Ho1 120.4(2) 10_665 . ?
O2 C1 O1 127.2(4) . . ?
O2 C1 C2 116.4(4) . . ?
O1 C1 C2 116.4(3) . . ?
N1 C2 C3 121.8(4) . . ?
N1 C2 C1 114.2(3) . . ?
C3 C2 C1 124.0(4) . . ?
C2 C3 C4 119.3(4) . . ?
C2 C3 H3A 120.6 . . ?
C4 C3 H3A 120.1 . . ?
C3 C4 C3 118.6(6) . 10_665 ?
C3 C4 H4 120.7 . . ?
C3 C4 H4 120.7 10_665 . ?
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 2.417(3) 2_665 ?
Ho1 O1 2.417(3) 11 ?
Ho1 O1 2.417(3) 10_665 ?
Ho1 O1 2.417(3) . ?
Ho1 O1 2.417(3) 12_565 ?
Ho1 O1 2.417(3) 3_565 ?
Ho1 N1 2.463(4) . ?
Ho1 N1 2.463(4) 3_565 ?
Ho1 N1 2.463(4) 2_665 ?
Fe2 O2 2.084(3) 16 ?
Fe2 O2 2.084(3) 4_675 ?
Fe2 O2 2.084(3) 13_675 ?
Fe2 O2 2.084(3) . ?
Fe2 O3 2.204(4) . ?
Fe2 O3 2.204(4) 13_675 ?
O1 C1 1.261(5) . ?
O2 C1 1.239(5) . ?
O3 H3 0.8200 . ?
N1 C2 1.343(4) . ?
N1 C2 1.343(4) 10_665 ?
C1 C2 1.499(6) . ?
C2 C3 1.368(6) . ?
C3 C4 1.386(6) . ?
C3 H3A 0.9300 . ?
C4 C3 1.386(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 Ho1 O1 C1 81.3(4) 2_665 . . . ?
O1 Ho1 O1 C1 -67.0(3) 11 . . . ?
O1 Ho1 O1 C1 5.2(3) 10_665 . . . ?
O1 Ho1 O1 C1 -131.5(3) 12_565 . . . ?
O1 Ho1 O1 C1 161.7(3) 3_565 . . . ?
N1 Ho1 O1 C1 5.2(3) . . . . ?
N1 Ho1 O1 C1 -131.5(3) 3_565 . . . ?
N1 Ho1 O1 C1 113.0(3) 2_665 . . . ?
O2 Fe2 O2 C1 103.9(4) 16 . . . ?
O2 Fe2 O2 C1 -76.1(4) 4_675 . . . ?
O2 Fe2 O2 C1 6(100) 13_675 . . . ?
O3 Fe2 O2 C1 -166.5(4) . . . . ?
O3 Fe2 O2 C1 13.5(4) 13_675 . . . ?
O1 Ho1 N1 C2 -87.7(2) 2_665 . . . ?
O1 Ho1 N1 C2 92.3(2) 11 . . . ?
O1 Ho1 N1 C2 177.5(2) 10_665 . . . ?
O1 Ho1 N1 C2 -2.5(2) . . . . ?
O1 Ho1 N1 C2 142.8(2) 12_565 . . . ?
O1 Ho1 N1 C2 -37.2(2) 3_565 . . . ?
N1 Ho1 N1 C2 46.6(2) 3_565 . . . ?
N1 Ho1 N1 C2 -133.4(2) 2_665 . . . ?
O1 Ho1 N1 C2 92.3(2) 2_665 . . 10_665 ?
O1 Ho1 N1 C2 -87.7(2) 11 . . 10_665 ?
O1 Ho1 N1 C2 -2.5(2) 10_665 . . 10_665 ?
O1 Ho1 N1 C2 177.5(2) . . . 10_665 ?
O1 Ho1 N1 C2 -37.2(2) 12_565 . . 10_665 ?
O1 Ho1 N1 C2 142.8(2) 3_565 . . 10_665 ?
N1 Ho1 N1 C2 -133.4(2) 3_565 . . 10_665 ?
N1 Ho1 N1 C2 46.6(2) 2_665 . . 10_665 ?
Fe2 O2 C1 O1 0.8(7) . . . . ?
Fe2 O2 C1 C2 -179.0(3) . . . . ?
Ho1 O1 C1 O2 173.1(3) . . . . ?
Ho1 O1 C1 C2 -7.0(5) . . . . ?
C2 N1 C2 C3 -0.7(4) 10_665 . . . ?
Ho1 N1 C2 C3 179.3(4) . . . . ?
C2 N1 C2 C1 -179.7(4) 10_665 . . . ?
Ho1 N1 C2 C1 0.3(4) . . . . ?
O2 C1 C2 N1 -176.0(3) . . . . ?
O1 C1 C2 N1 4.2(5) . . . . ?
O2 C1 C2 C3 5.1(7) . . . . ?
O1 C1 C2 C3 -174.8(4) . . . . ?
N1 C2 C3 C4 1.4(7) . . . . ?
C1 C2 C3 C4 -179.7(4) . . . . ?
C2 C3 C4 C3 -0.7(3) . . . 10_665 ?
