#------------------------------------------------------------------------------
#$Date: 2019-11-23 04:08:11 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232082 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/69/4346954.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_4346954
loop_
_publ_author_name
'Lu, Ying-Bing'
'Jiang, Xiao-Ming'
'Zhu, Shui-Dong'
'Du, Zi-Yi'
'Liu, Cai-Ming'
'Xie, Yong-Rong'
'Liu, Liang-Xian'
_publ_section_title
;
 Anion Effects on Lanthanide(III) Tetrazole-1-acetate Dinuclear Complexes
 Showing Slow Magnetic Relaxation and Photofluorescent Emission.
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3738
_journal_page_last               3749
_journal_paper_doi               10.1021/acs.inorgchem.5b02432
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         Sm2(C3H3N4O2)4(NO3)2(C10N2H8)2
_chemical_formula_sum            'C32 H28 N22 O14 Sm2'
_chemical_formula_weight         1245.46
_chemical_melting_point          ?
_chemical_name_common            Sm2(C3H3N4O2)4(NO3)2(C10N2H8)2
_chemical_name_systematic
; 
'Sm2(C3H3N4O2)4(NO3)2(C10N2)2' 
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 108.6970(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.51680(10)
_cell_length_b                   20.2596(2)
_cell_length_c                   12.0263(2)
_cell_measurement_temperature    296(2)
_cell_volume                     2196.38(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_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  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13739
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    2.738
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.883
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blanket
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.864
_refine_diff_density_min         -0.700
_refine_diff_density_rms         '0.079 complex 2'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         3819
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0255
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0450P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0683
_reflns_number_gt                3335
_reflns_number_total             3819
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02432_si_002.cif
_cod_data_source_block           14
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4346954
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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
Sm1 Sm 0.364468(14) 0.489443(7) 0.333888(12) 0.02542(5) Uani 1 1 d .
C15 C 0.1647(3) 0.55415(15) 0.0598(3) 0.0392(8) Uani 1 1 d .
N1 N 0.9649(2) 0.38376(11) 0.4912(2) 0.0322(6) Uani 1 1 d .
C16 C 0.2548(4) 0.50202(15) 0.0287(3) 0.0413(9) Uani 1 1 d .
C14 C 0.0803(4) 0.59951(18) -0.0218(3) 0.0623(12) Uani 1 1 d .
H14A H 0.0793 0.5976 -0.0993 0.075 Uiso 1 1 calc R
C2 C 0.8531(3) 0.41938(14) 0.3999(3) 0.0343(8) Uani 1 1 d .
H2A H 0.8157 0.3910 0.3319 0.041 Uiso 1 1 calc R
H2B H 0.8989 0.4575 0.3767 0.041 Uiso 1 1 calc R
C11 C 0.0889(3) 0.60416(16) 0.2034(3) 0.0498(10) Uani 1 1 d .
H11A H 0.0915 0.6060 0.2813 0.060 Uiso 1 1 calc R
C20 C 0.4303(4) 0.42141(18) 0.0947(3) 0.0517(10) Uani 1 1 d .
H20A H 0.4939 0.3977 0.1567 0.062 Uiso 1 1 calc R
C13 C -0.0009(4) 0.64669(18) 0.0110(3) 0.0655(14) Uani 1 1 d .
H13A H -0.0587 0.6763 -0.0439 0.079 Uiso 1 1 calc R
C17 C 0.2453(4) 0.48866(19) -0.0857(3) 0.0585(11) Uani 1 1 d .
H17A H 0.1791 0.5120 -0.1469 0.070 Uiso 1 1 calc R
C12 C 0.0042(4) 0.64989(17) 0.1259(4) 0.0584(11) Uani 1 1 d .
H12A H -0.0484 0.6822 0.1509 0.070 Uiso 1 1 calc R
C19 C 0.4283(4) 0.4060(2) -0.0174(3) 0.0598(11) Uani 1 1 d .
H19A H 0.4891 0.3730 -0.0305 0.072 Uiso 1 1 calc R
N8 N 0.5800(4) 0.22446(16) 0.8212(3) 0.0873(13) Uani 1 1 d .
C18 C 0.3342(4) 0.4406(2) -0.1092(4) 0.0695(12) Uani 1 1 d .
H18A H 0.3304 0.4317 -0.1860 0.083 Uiso 1 1 calc R
N11 N 0.1680(3) 0.55690(13) 0.1720(2) 0.0390(7) Uani 1 1 d .
N9 N 0.1715(3) 0.37320(13) 0.2948(2) 0.0430(7) Uani 1 1 d .
N12 N 0.3470(3) 0.46817(13) 0.1196(2) 0.0391(7) Uani 1 1 d .
N5 N 0.5156(3) 0.27290(11) 0.6531(3) 0.0446(8) Uani 1 1 d .
C5 C 0.4485(3) 0.31664(13) 0.5554(3) 0.0393(8) Uani 1 1 d .
H5A H 0.3426 0.3084 0.5251 0.047 Uiso 1 1 calc R
H5B H 0.4901 0.3080 0.4930 0.047 Uiso 1 1 calc R
N2 N 1.0854(3) 0.41276(13) 0.5652(3) 0.0476(8) Uani 1 1 d .
N3 N 1.1608(3) 0.36625(15) 0.6308(3) 0.0540(8) Uani 1 1 d .
N4 N 1.0947(3) 0.30767(15) 0.6029(3) 0.0665(10) Uani 1 1 d .
N6 N 0.6565(3) 0.2533(2) 0.6752(3) 0.0858(13) Uani 1 1 d .
C1 C 0.9725(4) 0.32030(16) 0.5155(4) 0.0602(12) Uani 1 1 d .
H1A H 0.9022 0.2890 0.4769 0.072 Uiso 1 1 calc R
C4 C 0.4706(5) 0.25499(18) 0.7415(4) 0.0656(12) Uani 1 1 d .
H4A H 0.3767 0.2626 0.7469 0.079 Uiso 1 1 calc R
O3 O 0.4349(2) 0.43231(9) 0.51490(18) 0.0365(5) Uani 1 1 d .
O1 O 0.60777(19) 0.45390(10) 0.35423(17) 0.0350(5) Uani 1 1 d .
O4 O 0.5422(2) 0.40185(9) 0.69831(18) 0.0364(5) Uani 1 1 d .
O6 O 0.1265(2) 0.43107(10) 0.3030(2) 0.0457(6) Uani 1 1 d .
C3 C 0.7241(3) 0.44237(13) 0.4382(3) 0.0308(7) Uani 1 1 d .
C6 C 0.4756(3) 0.38824(13) 0.5934(3) 0.0291(7) Uani 1 1 d .
O2 O 0.74393(19) 0.44840(9) 0.54540(18) 0.0349(5) Uani 1 1 d .
O5 O 0.2999(2) 0.36862(11) 0.2869(2) 0.0503(6) Uani 1 1 d .
O7 O 0.0959(3) 0.32539(12) 0.2952(3) 0.0753(9) Uani 1 1 d .
N7 N 0.6891(4) 0.22404(19) 0.7762(4) 0.0866(12) Uiso 1 1 d .
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'
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
O3 Sm1 O1 77.06(7) . .
O3 Sm1 O2 75.47(7) . 3_666
O1 Sm1 O2 134.20(6) . 3_666
O3 Sm1 O4 125.10(6) . 3_666
O1 Sm1 O4 84.11(7) . 3_666
O2 Sm1 O4 82.62(7) 3_666 3_666
O3 Sm1 O6 83.12(7) . .
O1 Sm1 O6 133.58(7) . .
O2 Sm1 O6 77.92(7) 3_666 .
O4 Sm1 O6 139.99(6) 3_666 .
O3 Sm1 O5 73.16(7) . .
O1 Sm1 O5 83.60(7) . .
O2 Sm1 O5 121.42(8) 3_666 .
O4 Sm1 O5 154.65(8) 3_666 .
O6 Sm1 O5 50.39(7) . .
O3 Sm1 N12 138.63(7) . .
O1 Sm1 N12 78.37(7) . .
O2 Sm1 N12 142.82(7) 3_666 .
O4 Sm1 N12 84.39(8) 3_666 .
O6 Sm1 N12 90.42(8) . .
O5 Sm1 N12 71.45(8) . .
O3 Sm1 N11 150.05(8) . .
O1 Sm1 N11 132.89(8) . .
O2 Sm1 N11 80.33(8) 3_666 .
O4 Sm1 N11 67.74(7) 3_666 .
O6 Sm1 N11 74.70(8) . .
O5 Sm1 N11 105.90(8) . .
N12 Sm1 N11 62.52(8) . .
O3 Sm1 O3 74.68(7) . 3_666
O1 Sm1 O3 69.51(6) . 3_666
O2 Sm1 O3 68.29(6) 3_666 3_666
O4 Sm1 O3 50.42(6) 3_666 3_666
O6 Sm1 O3 143.12(7) . 3_666
O5 Sm1 O3 141.80(6) . 3_666
N12 Sm1 O3 125.55(7) . 3_666
N11 Sm1 O3 112.26(7) . 3_666
O3 Sm1 C6 100.05(7) . 3_666
O1 Sm1 C6 80.02(7) . 3_666
O2 Sm1 C6 69.69(8) 3_666 3_666
O4 Sm1 C6 25.32(7) 3_666 3_666
O6 Sm1 C6 145.29(7) . 3_666
O5 Sm1 C6 163.34(7) . 3_666
N12 Sm1 C6 107.82(8) . 3_666
N11 Sm1 C6 87.63(8) . 3_666
O3 Sm1 C6 25.90(7) 3_666 3_666
O3 Sm1 N9 74.48(7) . .
O1 Sm1 N9 108.35(7) . .
O2 Sm1 N9 98.65(7) 3_666 .
O4 Sm1 N9 159.54(7) 3_666 .
O6 Sm1 N9 25.27(7) . .
O5 Sm1 N9 25.35(7) . .
N12 Sm1 N9 82.44(8) . .
N11 Sm1 N9 92.24(8) . .
O3 Sm1 N9 148.69(7) 3_666 .
C6 Sm1 N9 168.20(9) 3_666 .
O3 Sm1 Sm1 40.15(5) . 3_666
O1 Sm1 Sm1 68.55(5) . 3_666
O2 Sm1 Sm1 66.75(4) 3_666 3_666
O4 Sm1 Sm1 84.95(4) 3_666 3_666
O6 Sm1 Sm1 117.67(6) . 3_666
O5 Sm1 Sm1 110.80(6) . 3_666
N12 Sm1 Sm1 146.08(5) . 3_666
N11 Sm1 Sm1 139.68(6) . 3_666
O3 Sm1 Sm1 34.53(4) 3_666 3_666
C6 Sm1 Sm1 60.07(6) 3_666 3_666
N9 Sm1 Sm1 114.45(5) . 3_666
N11 C15 C14 120.2(3) . .
N11 C15 C16 117.0(3) . .
C14 C15 C16 122.8(3) . .
C1 N1 N2 107.8(2) . .
C1 N1 C2 128.9(2) . .
N2 N1 C2 123.2(2) . .
N12 C16 C17 121.8(3) . .
N12 C16 C15 115.9(3) . .
C17 C16 C15 122.3(3) . .
C13 C14 C15 120.7(4) . .
C13 C14 H14A 119.7 . .
C15 C14 H14A 119.7 . .
N1 C2 C3 113.1(3) . .
N1 C2 H2A 109.0 . .
C3 C2 H2A 109.0 . .
N1 C2 H2B 109.0 . .
C3 C2 H2B 109.0 . .
H2A C2 H2B 107.8 . .
N11 C11 C12 123.2(4) . .
N11 C11 H11A 118.4 . .
C12 C11 H11A 118.4 . .
N12 C20 C19 124.0(3) . .
N12 C20 H20A 118.0 . .
C19 C20 H20A 118.0 . .
C12 C13 C14 119.0(3) . .
C12 C13 H13A 120.5 . .
C14 C13 H13A 120.5 . .
C16 C17 C18 119.8(4) . .
C16 C17 H17A 120.1 . .
C18 C17 H17A 120.1 . .
C13 C12 C11 118.4(4) . .
C13 C12 H12A 120.8 . .
C11 C12 H12A 120.8 . .
C18 C19 C20 118.2(4) . .
C18 C19 H19A 120.9 . .
C20 C19 H19A 120.9 . .
N7 N8 C4 104.3(4) . .
N7 N8 N6 33.0(2) . .
C4 N8 N6 71.3(3) . .
C19 C18 C17 118.8(4) . .
C19 C18 H18A 120.6 . .
C17 C18 H18A 120.6 . .
C11 N11 C15 118.5(3) . .
C11 N11 Sm1 119.7(2) . .
C15 N11 Sm1 120.6(2) . .
O7 N9 O6 121.8(3) . .
O7 N9 O5 122.4(3) . .
O6 N9 O5 115.8(2) . .
O7 N9 Sm1 171.0(2) . .
O6 N9 Sm1 56.77(13) . .
O5 N9 Sm1 59.85(14) . .
C20 N12 C16 117.3(3) . .
C20 N12 Sm1 119.7(2) . .
C16 N12 Sm1 123.0(2) . .
C4 N5 N6 108.8(3) . .
C4 N5 C5 130.6(3) . .
N6 N5 C5 119.7(3) . .
N5 C5 C6 110.6(2) . .
N5 C5 H5A 109.5 . .
C6 C5 H5A 109.5 . .
N5 C5 H5B 109.5 . .
C6 C5 H5B 109.5 . .
H5A C5 H5B 108.1 . .
N3 N2 N1 106.0(2) . .
N2 N3 N4 111.8(2) . .
N3 N4 C1 104.6(3) . .
N7 N6 N5 104.2(4) . .
N7 N6 N8 33.5(2) . .
N5 N6 N8 70.6(2) . .
N1 C1 N4 109.8(3) . .
N1 C1 H1A 125.1 . .
N4 C1 H1A 125.1 . .
N5 C4 N8 109.3(4) . .
N5 C4 H4A 125.4 . .
N8 C4 H4A 125.4 . .
C6 O3 Sm1 163.7(2) . .
C6 O3 Sm1 86.00(15) . 3_666
Sm1 O3 Sm1 105.32(7) . 3_666
C3 O1 Sm1 136.2(2) . .
C6 O4 Sm1 97.52(17) . 3_666
N9 O6 Sm1 97.97(16) . .
O2 C3 O1 127.8(3) . .
O2 C3 C2 118.3(2) . .
O1 C3 C2 113.8(3) . .
O4 C6 O3 122.2(2) . .
O4 C6 C5 119.9(2) . .
O3 C6 C5 117.9(3) . .
O4 C6 Sm1 57.16(14) . 3_666
O3 C6 Sm1 68.10(14) . 3_666
C5 C6 Sm1 158.73(19) . 3_666
C3 O2 Sm1 136.66(17) . 3_666
N9 O5 Sm1 94.79(16) . .
N6 N7 N8 113.5(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O3 2.365(2) .
Sm1 O1 2.3615(18) .
Sm1 O2 2.391(2) 3_666
Sm1 O4 2.4515(19) 3_666
Sm1 O6 2.475(2) .
Sm1 O5 2.543(2) .
Sm1 N12 2.565(3) .
Sm1 N11 2.612(2) .
Sm1 O3 2.6905(19) 3_666
Sm1 C6 2.893(3) 3_666
Sm1 N9 2.930(2) .
Sm1 Sm1 4.0241(3) 3_666
C15 N11 1.341(4) .
C15 C14 1.395(4) .
C15 C16 1.481(5) .
N1 C1 1.315(4) .
N1 N2 1.341(3) .
N1 C2 1.452(3) .
C16 N12 1.349(4) .
C16 C17 1.376(5) .
C14 C13 1.364(6) .
C14 H14A 0.9300 .
C2 C3 1.515(4) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C11 N11 1.345(4) .
C11 C12 1.377(4) .
C11 H11A 0.9300 .
C20 N12 1.330(4) .
C20 C19 1.378(5) .
C20 H20A 0.9300 .
C13 C12 1.368(6) .
C13 H13A 0.9300 .
C17 C18 1.378(6) .
C17 H17A 0.9300 .
C12 H12A 0.9300 .
C19 C18 1.369(5) .
C19 H19A 0.9300 .
N8 N7 1.316(6) .
N8 C4 1.321(5) .
N8 N6 2.185(6) .
C18 H18A 0.9300 .
N9 O7 1.208(3) .
N9 O6 1.263(3) .
N9 O5 1.259(3) .
N5 C4 1.318(5) .
N5 N6 1.341(4) .
N5 C5 1.447(4) .
C5 C6 1.518(4) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
N2 N3 1.289(4) .
N3 N4 1.335(4) .
N4 C1 1.318(4) .
N6 N7 1.297(5) .
C1 H1A 0.9300 .
C4 H4A 0.9300 .
O3 C6 1.266(3) .
O3 Sm1 2.6905(19) 3_666
O1 C3 1.258(3) .
O4 C6 1.248(3) .
O4 Sm1 2.4515(19) 3_666
C3 O2 1.248(4) .
C6 Sm1 2.893(3) 3_666
O2 Sm1 2.391(2) 3_666
