#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:29:40 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179847 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/43/7014351.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_7014351
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 N6 O37 Pr2'
_chemical_formula_weight         1674.20
_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                   15.514(2)
_cell_length_b                   15.514(2)
_cell_length_c                   15.354(4)
_cell_measurement_reflns_used    944
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.54
_cell_measurement_theta_min      2.63
_cell_volume                     3200.4(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  0.1123
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16438
_diffrn_reflns_theta_full        26.28
_diffrn_reflns_theta_max         26.28
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    2.256
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.750839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1660
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.949
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         1135
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0304
_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)+(0.0513P)²+9.1960P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0995
_reflns_number_gt                865
_reflns_number_total             1135
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00516A.TXT
_cod_data_source_block           021106d
_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_cell_volume        3200.4(11)
_cod_original_sg_symbol_H-M      P6/mcc
_cod_database_code               7014351
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
Pr1 Pr 0.3333 0.6667 0.2500 0.01657(19) Uani 1 6 d S . .
Fe1 Fe 0.5000 1.0000 0.0000 0.0147(3) Uani 1 4 d S . .
N1 N 0.23709(17) 0.76291(17) 0.2500 0.0218(10) Uani 1 2 d S . .
O1 O 0.3860(2) 0.8046(2) 0.14102(19) 0.0322(7) Uani 1 1 d . . .
O2 O 0.3874(2) 0.9424(2) 0.0943(2) 0.0368(8) Uani 1 1 d . . .
O3 O 0.4892(3) 1.1339(3) 0.0000 0.0274(9) Uani 1 2 d S . .
C1 C 0.2643(3) 0.8408(3) 0.1964(3) 0.0267(9) Uani 1 1 d . . .
C2 C 0.2144(4) 0.8935(3) 0.1939(4) 0.0390(12) Uani 1 1 d . . .
H2A H 0.2337 0.9465 0.1556 0.047 Uiso 1 1 calc R . .
C3 C 0.1347(2) 0.8653(2) 0.2500 0.0484(19) Uani 1 2 d S . .
H3A H 0.1001 0.8999 0.2500 0.058 Uiso 1 2 calc SR . .
C4 C 0.3530(3) 0.8654(3) 0.1390(3) 0.0248(9) Uani 1 1 d . . .
O4 O 0.2726(10) 0.0565(14) 0.0000 0.209(7) Uani 1 2 d S . .
O5 O 0.0000 0.0000 0.2500 0.59(9) Uani 1 12 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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 '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 Pr1 O1 147.28(14) 2_665 11 ?
O1 Pr1 O1 84.79(15) 2_665 10_665 ?
O1 Pr1 O1 80.41(11) 11 10_665 ?
O1 Pr1 O1 80.41(11) 2_665 . ?
O1 Pr1 O1 84.79(15) 11 . ?
O1 Pr1 O1 125.64(13) 10_665 . ?
O1 Pr1 O1 125.64(13) 2_665 12_565 ?
O1 Pr1 O1 80.41(11) 11 12_565 ?
O1 Pr1 O1 80.41(11) 10_665 12_565 ?
O1 Pr1 O1 147.28(14) . 12_565 ?
O1 Pr1 O1 80.41(11) 2_665 3_565 ?
O1 Pr1 O1 125.64(13) 11 3_565 ?
O1 Pr1 O1 147.28(14) 10_665 3_565 ?
O1 Pr1 O1 80.41(11) . 3_565 ?
O1 Pr1 O1 84.79(15) 12_565 3_565 ?
O1 Pr1 N1 73.64(7) 2_665 . ?
O1 Pr1 N1 73.64(7) 11 . ?
O1 Pr1 N1 62.82(6) 10_665 . ?
O1 Pr1 N1 62.82(6) . . ?
O1 Pr1 N1 137.60(7) 12_565 . ?
O1 Pr1 N1 137.60(7) 3_565 . ?
O1 Pr1 N1 137.60(7) 2_665 3_565 ?
O1 Pr1 N1 62.82(6) 11 3_565 ?
O1 Pr1 N1 137.60(7) 10_665 3_565 ?
O1 Pr1 N1 73.64(7) . 3_565 ?
O1 Pr1 N1 73.64(7) 12_565 3_565 ?
O1 Pr1 N1 62.82(6) 3_565 3_565 ?
N1 Pr1 N1 120.000(1) . 3_565 ?
O1 Pr1 N1 62.82(6) 2_665 2_665 ?
O1 Pr1 N1 137.60(7) 11 2_665 ?
O1 Pr1 N1 73.64(7) 10_665 2_665 ?
O1 Pr1 N1 137.60(7) . 2_665 ?
O1 Pr1 N1 62.82(6) 12_565 2_665 ?
O1 Pr1 N1 73.64(7) 3_565 2_665 ?
N1 Pr1 N1 120.0 . 2_665 ?
N1 Pr1 N1 120.0 3_565 2_665 ?
O2 Fe1 O2 180.000(1) 16 4_675 ?
O2 Fe1 O2 87.5(2) 16 . ?
O2 Fe1 O2 92.54(19) 4_675 . ?
O2 Fe1 O2 92.54(19) 16 13_675 ?
O2 Fe1 O2 87.5(2) 4_675 13_675 ?
O2 Fe1 O2 180.000(1) . 13_675 ?
O2 Fe1 O3 92.20(11) 16 13_675 ?
O2 Fe1 O3 87.80(11) 4_675 13_675 ?
O2 Fe1 O3 92.20(11) . 13_675 ?
O2 Fe1 O3 87.80(11) 13_675 13_675 ?
O2 Fe1 O3 87.80(11) 16 . ?
O2 Fe1 O3 92.20(11) 4_675 . ?
O2 Fe1 O3 87.80(11) . . ?
O2 Fe1 O3 92.20(11) 13_675 . ?
O3 Fe1 O3 180.000(1) 13_675 . ?
C1 N1 C1 119.1(5) . 10_665 ?
C1 N1 Pr1 120.5(2) . . ?
C1 N1 Pr1 120.5(2) 10_665 . ?
C4 O1 Pr1 124.5(3) . . ?
C4 O2 Fe1 131.2(3) . . ?
N1 C1 C2 122.2(4) . . ?
N1 C1 C4 114.9(4) . . ?
C2 C1 C4 122.9(4) . . ?
C1 C2 C3 118.2(4) . . ?
C1 C2 H2A 120.9 . . ?
C3 C2 H2A 120.9 . . ?
C2 C3 C2 120.1(6) . 10_665 ?
C2 C3 H3A 119.9 . . ?
C2 C3 H3A 119.9 10_665 . ?
O2 C4 O1 125.7(4) . . ?
O2 C4 C1 117.7(4) . . ?
O1 C4 C1 116.6(3) . . ?
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
Pr1 O1 2.510(3) 2_665 ?
Pr1 O1 2.510(3) 11 ?
Pr1 O1 2.510(3) 10_665 ?
Pr1 O1 2.510(3) . ?
Pr1 O1 2.510(3) 12_565 ?
Pr1 O1 2.510(3) 3_565 ?
Pr1 N1 2.586(5) . ?
Pr1 N1 2.586(5) 3_565 ?
Pr1 N1 2.586(5) 2_665 ?
Fe1 O2 2.094(3) 16 ?
Fe1 O2 2.094(3) 4_675 ?
Fe1 O2 2.094(3) . ?
Fe1 O2 2.094(3) 13_675 ?
Fe1 O3 2.166(4) 13_675 ?
Fe1 O3 2.166(4) . ?
N1 C1 1.344(5) . ?
N1 C1 1.344(5) 10_665 ?
O1 C4 1.279(5) . ?
O2 C4 1.243(5) . ?
C1 C2 1.379(6) . ?
C1 C4 1.513(6) . ?
C2 C3 1.386(6) . ?
C2 H2A 0.9300 . ?
C3 C2 1.386(6) 10_665 ?
C3 H3A 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 Pr1 N1 C1 -90.7(2) 2_665 . . . ?
O1 Pr1 N1 C1 89.3(2) 11 . . . ?
O1 Pr1 N1 C1 176.7(2) 10_665 . . . ?
O1 Pr1 N1 C1 -3.3(2) . . . . ?
O1 Pr1 N1 C1 143.9(2) 12_565 . . . ?
O1 Pr1 N1 C1 -36.1(2) 3_565 . . . ?
N1 Pr1 N1 C1 45.3(2) 3_565 . . . ?
N1 Pr1 N1 C1 -134.7(2) 2_665 . . . ?
O1 Pr1 N1 C1 89.3(2) 2_665 . . 10_665 ?
O1 Pr1 N1 C1 -90.7(2) 11 . . 10_665 ?
O1 Pr1 N1 C1 -3.3(2) 10_665 . . 10_665 ?
O1 Pr1 N1 C1 176.7(2) . . . 10_665 ?
O1 Pr1 N1 C1 -36.1(2) 12_565 . . 10_665 ?
O1 Pr1 N1 C1 143.9(2) 3_565 . . 10_665 ?
N1 Pr1 N1 C1 -134.7(2) 3_565 . . 10_665 ?
N1 Pr1 N1 C1 45.3(2) 2_665 . . 10_665 ?
O1 Pr1 O1 C4 84.1(4) 2_665 . . . ?
O1 Pr1 O1 C4 -66.6(3) 11 . . . ?
O1 Pr1 O1 C4 7.7(3) 10_665 . . . ?
O1 Pr1 O1 C4 -129.8(3) 12_565 . . . ?
O1 Pr1 O1 C4 165.9(3) 3_565 . . . ?
N1 Pr1 O1 C4 7.7(3) . . . . ?
N1 Pr1 O1 C4 -129.8(3) 3_565 . . . ?
N1 Pr1 O1 C4 113.4(3) 2_665 . . . ?
O2 Fe1 O2 C4 100.3(4) 16 . . . ?
O2 Fe1 O2 C4 -79.7(4) 4_675 . . . ?
O2 Fe1 O2 C4 -39(100) 13_675 . . . ?
O3 Fe1 O2 C4 8.2(4) 13_675 . . . ?
O3 Fe1 O2 C4 -171.8(4) . . . . ?
C1 N1 C1 C2 -0.6(4) 10_665 . . . ?
Pr1 N1 C1 C2 179.4(4) . . . . ?
C1 N1 C1 C4 179.8(4) 10_665 . . . ?
Pr1 N1 C1 C4 -0.2(4) . . . . ?
N1 C1 C2 C3 1.1(7) . . . . ?
C4 C1 C2 C3 -179.3(3) . . . . ?
C1 C2 C3 C2 -0.5(3) . . . 10_665 ?
Fe1 O2 C4 O1 5.4(7) . . . . ?
Fe1 O2 C4 C1 -174.7(3) . . . . ?
Pr1 O1 C4 O2 169.2(3) . . . . ?
Pr1 O1 C4 C1 -10.7(5) . . . . ?
N1 C1 C4 O2 -173.2(4) . . . . ?
C2 C1 C4 O2 7.3(7) . . . . ?
N1 C1 C4 O1 6.7(5) . . . . ?
C2 C1 C4 O1 -172.8(4) . . . . ?
