#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:29:40 +0100 (vie 25 de mar de 2016) $
#$Revision: 179847 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/43/7014353.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_7014353
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 Sm2'
_chemical_formula_weight         1693.08
_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                   15.4050(14)
_cell_length_b                   15.4050(14)
_cell_length_c                   15.456(3)
_cell_measurement_reflns_used    986
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.25
_cell_measurement_theta_min      3.73
_cell_volume                     3176.5(7)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0580
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15956
_diffrn_reflns_theta_full        26.22
_diffrn_reflns_theta_max         26.22
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    2.588
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.800237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.094
_refine_diff_density_min         -1.012
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         1114
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.916
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0343
_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)+(0.0553P)²+30.3424P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.1121
_reflns_number_gt                722
_reflns_number_total             1114
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00516A.TXT
_cod_data_source_block           3
_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               7014353
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
Sm1 Sm 0.6667 0.3333 0.2500 0.0177(2) Uani 1 6 d S . .
Fe1 Fe 0.5000 0.5000 0.0000 0.0145(3) Uani 1 4 d S . .
N1 N 0.4757(5) 0.2379(2) 0.2500 0.0228(13) Uani 1 2 d S . .
O1 O 0.4466(3) 0.3872(4) 0.0934(3) 0.0385(11) Uani 1 1 d . . .
O2 O 0.5846(3) 0.3879(3) 0.1429(3) 0.0323(11) Uani 1 1 d . . .
O3 O 0.6470(4) 0.5125(5) 0.0000 0.0295(14) Uani 1 2 d S . .
O4 O 0.7871(14) 0.7314(13) 0.0000 0.198(9) Uani 1 2 d S . .
C1 C 0.4900(5) 0.3540(5) 0.1384(4) 0.0273(13) Uani 1 1 d . . .
C2 C 0.4247(4) 0.2648(4) 0.1965(4) 0.0283(14) Uani 1 1 d . . .
C3 C 0.3212(5) 0.2144(5) 0.1938(5) 0.0396(18) Uani 1 1 d . . .
H3A H 0.2872 0.2335 0.1555 0.029(18) Uiso 1 1 calc R . .
C4 C 0.2696(7) 0.1348(3) 0.2500 0.050(3) Uani 1 2 d S . .
H4 H 0.1999 0.1000 0.2500 0.10(5) Uiso 1 2 calc SR . .
O5 O 0.0000 0.0000 0.2500 0.59(13) 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'
Sm Sm -0.1638 3.4418 '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 Sm1 O2 127.4(2) 11_655 2_655 ?
O2 Sm1 O2 84.9(2) 11_655 3_665 ?
O2 Sm1 O2 80.05(15) 2_655 3_665 ?
O2 Sm1 O2 80.05(15) 11_655 12 ?
O2 Sm1 O2 84.9(2) 2_655 12 ?
O2 Sm1 O2 145.7(2) 3_665 12 ?
O2 Sm1 O2 80.05(15) 11_655 10_665 ?
O2 Sm1 O2 145.7(2) 2_655 10_665 ?
O2 Sm1 O2 127.4(2) 3_665 10_665 ?
O2 Sm1 O2 80.05(15) 12 10_665 ?
O2 Sm1 O2 145.7(2) 11_655 . ?
O2 Sm1 O2 80.05(15) 2_655 . ?
O2 Sm1 O2 80.05(15) 3_665 . ?
O2 Sm1 O2 127.4(2) 12 . ?
O2 Sm1 O2 84.9(2) 10_665 . ?
O2 Sm1 N1 63.70(10) 11_655 2_655 ?
O2 Sm1 N1 63.70(10) 2_655 2_655 ?
O2 Sm1 N1 72.87(10) 3_665 2_655 ?
O2 Sm1 N1 72.87(10) 12 2_655 ?
O2 Sm1 N1 137.53(10) 10_665 2_655 ?
O2 Sm1 N1 137.53(10) . 2_655 ?
O2 Sm1 N1 137.53(10) 11_655 . ?
O2 Sm1 N1 72.87(10) 2_655 . ?
O2 Sm1 N1 137.53(10) 3_665 . ?
O2 Sm1 N1 63.70(10) 12 . ?
O2 Sm1 N1 72.87(10) 10_665 . ?
O2 Sm1 N1 63.70(10) . . ?
N1 Sm1 N1 120.0 2_655 . ?
O2 Sm1 N1 72.87(10) 11_655 3_665 ?
O2 Sm1 N1 137.53(10) 2_655 3_665 ?
O2 Sm1 N1 63.70(10) 3_665 3_665 ?
O2 Sm1 N1 137.53(10) 12 3_665 ?
O2 Sm1 N1 63.70(10) 10_665 3_665 ?
O2 Sm1 N1 72.87(10) . 3_665 ?
N1 Sm1 N1 120.000(1) 2_655 3_665 ?
N1 Sm1 N1 120.0 . 3_665 ?
O1 Fe1 O1 180.0(3) 16 4_665 ?
O1 Fe1 O1 87.6(3) 16 . ?
O1 Fe1 O1 92.4(3) 4_665 . ?
O1 Fe1 O1 92.4(3) 16 13_665 ?
O1 Fe1 O1 87.6(3) 4_665 13_665 ?
O1 Fe1 O1 180.0(2) . 13_665 ?
O1 Fe1 O3 91.91(17) 16 . ?
O1 Fe1 O3 88.09(17) 4_665 . ?
O1 Fe1 O3 91.91(17) . . ?
O1 Fe1 O3 88.09(17) 13_665 . ?
O1 Fe1 O3 88.09(17) 16 13_665 ?
O1 Fe1 O3 91.91(17) 4_665 13_665 ?
O1 Fe1 O3 88.09(17) . 13_665 ?
O1 Fe1 O3 91.91(17) 13_665 13_665 ?
O3 Fe1 O3 180.0 . 13_665 ?
C2 N1 C2 119.0(7) . 12 ?
C2 N1 Sm1 120.5(4) . . ?
C2 N1 Sm1 120.5(3) 12 . ?
C1 O1 Fe1 131.5(4) . . ?
C1 O2 Sm1 124.7(4) . . ?
O1 C1 O2 127.0(6) . . ?
O1 C1 C2 117.0(5) . . ?
O2 C1 C2 116.0(5) . . ?
N1 C2 C3 122.4(6) . . ?
N1 C2 C1 114.7(5) . . ?
C3 C2 C1 123.0(6) . . ?
C4 C3 C2 117.9(6) . . ?
C4 C3 H3A 121.0 . . ?
C2 C3 H3A 121.0 . . ?
C3 C4 C3 120.4(8) 12 . ?
C3 C4 H4 119.8 12 . ?
C3 C4 H4 119.8 . . ?
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
Sm1 O2 2.472(4) 11_655 ?
Sm1 O2 2.472(4) 2_655 ?
Sm1 O2 2.472(4) 3_665 ?
Sm1 O2 2.472(4) 12 ?
Sm1 O2 2.472(4) 10_665 ?
Sm1 O2 2.472(4) . ?
Sm1 N1 2.547(6) 2_655 ?
Sm1 N1 2.547(6) . ?
Sm1 N1 2.547(6) 3_665 ?
Fe1 O1 2.085(4) 16 ?
Fe1 O1 2.085(4) 4_665 ?
Fe1 O1 2.085(4) . ?
Fe1 O1 2.085(4) 13_665 ?
Fe1 O3 2.174(6) . ?
Fe1 O3 2.174(6) 13_665 ?
N1 C2 1.342(7) . ?
N1 C2 1.342(7) 12 ?
O1 C1 1.239(7) . ?
O2 C1 1.281(7) . ?
C1 C2 1.525(8) . ?
C2 C3 1.382(8) . ?
C3 C4 1.384(8) . ?
C3 H3A 0.9300 . ?
C4 C3 1.384(8) 12 ?
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
O2 Sm1 N1 C2 143.0(4) 11_655 . . . ?
O2 Sm1 N1 C2 -89.8(3) 2_655 . . . ?
O2 Sm1 N1 C2 -37.0(4) 3_665 . . . ?
O2 Sm1 N1 C2 177.4(3) 12 . . . ?
O2 Sm1 N1 C2 90.2(3) 10_665 . . . ?
O2 Sm1 N1 C2 -2.6(3) . . . . ?
N1 Sm1 N1 C2 -134.3(3) 2_655 . . . ?
N1 Sm1 N1 C2 45.7(3) 3_665 . . . ?
O2 Sm1 N1 C2 -37.0(4) 11_655 . . 12 ?
O2 Sm1 N1 C2 90.2(3) 2_655 . . 12 ?
O2 Sm1 N1 C2 143.0(4) 3_665 . . 12 ?
O2 Sm1 N1 C2 -2.6(3) 12 . . 12 ?
O2 Sm1 N1 C2 -89.8(3) 10_665 . . 12 ?
O2 Sm1 N1 C2 177.4(3) . . . 12 ?
N1 Sm1 N1 C2 45.7(3) 2_655 . . 12 ?
N1 Sm1 N1 C2 -134.3(3) 3_665 . . 12 ?
O1 Fe1 O1 C1 101.0(6) 16 . . . ?
O1 Fe1 O1 C1 -79.0(6) 4_665 . . . ?
O1 Fe1 O1 C1 0(100) 13_665 . . . ?
O3 Fe1 O1 C1 9.1(6) . . . . ?
O3 Fe1 O1 C1 -170.9(6) 13_665 . . . ?
O2 Sm1 O2 C1 -131.5(5) 11_655 . . . ?
O2 Sm1 O2 C1 81.6(5) 2_655 . . . ?
O2 Sm1 O2 C1 163.1(5) 3_665 . . . ?
O2 Sm1 O2 C1 5.9(4) 12 . . . ?
O2 Sm1 O2 C1 -67.5(5) 10_665 . . . ?
N1 Sm1 O2 C1 112.5(5) 2_655 . . . ?
N1 Sm1 O2 C1 5.9(4) . . . . ?
N1 Sm1 O2 C1 -131.5(5) 3_665 . . . ?
Fe1 O1 C1 O2 5.7(10) . . . . ?
Fe1 O1 C1 C2 -175.9(4) . . . . ?
Sm1 O2 C1 O1 170.4(5) . . . . ?
Sm1 O2 C1 C2 -8.0(8) . . . . ?
C2 N1 C2 C3 -0.6(5) 12 . . . ?
Sm1 N1 C2 C3 179.4(5) . . . . ?
C2 N1 C2 C1 -179.9(6) 12 . . . ?
Sm1 N1 C2 C1 0.1(6) . . . . ?
O1 C1 C2 N1 -173.8(5) . . . . ?
O2 C1 C2 N1 4.8(8) . . . . ?
O1 C1 C2 C3 7.0(10) . . . . ?
O2 C1 C2 C3 -174.4(7) . . . . ?
N1 C2 C3 C4 1.2(10) . . . . ?
C1 C2 C3 C4 -179.6(5) . . . . ?
C2 C3 C4 C3 -0.6(5) . . . 12 ?
