#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/43/7034380.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_7034380
loop_
_publ_author_name
'Zhou, Jian'
'Zhao, Rong-Qing'
'Yang, Tao'
'Liu, Xing'
'Xiao, Hong-Ping'
'Zou, Hua-Hong'
'Tan, Xiao-Feng'
_publ_section_title
;
 A series of new lanthanoid thioarsenates: insights into the influence of
 lanthanide contraction on the formation of new lanthanoid thioarsenates.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7203
_journal_page_last               7212
_journal_paper_doi               10.1039/c4dt03912b
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C6 H18 As N4 Nd S3'
_chemical_formula_sum            'C6 H18 As N4 Nd S3'
_chemical_formula_weight         461.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b a 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-11-10 deposited with the CCDC.
2015-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.648(4)
_cell_length_b                   9.625(3)
_cell_length_c                   14.947(3)
_cell_measurement_temperature    296(2)
_cell_volume                     2826.7(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_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  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11560
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    6.417
_exptl_absorpt_correction_T_max  0.6622
_exptl_absorpt_correction_T_min  0.5387
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.169
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.974
_refine_diff_density_rms         0.115
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.024(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         3376
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0194
_refine_ls_R_factor_gt           0.0186
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.6421P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0399
_refine_ls_wR_factor_ref         0.0401
_reflns_number_gt                3290
_reflns_number_total             3376
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03912b2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 

 Adding full bibliography for 7034378--7034388.cif.
;
_cod_original_cell_volume        2826.9(11)
_cod_original_sg_symbol_Hall     'A 2 -2ac '
_cod_database_code               7034380
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, 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
Nd1 Nd 0.684489(6) 0.907689(12) 0.940917(13) 0.02139(4) Uani 1 1 d .
As1 As 0.649613(15) 1.27525(3) 0.97740(3) 0.02766(7) Uani 1 1 d .
S1 S 0.57794(3) 1.10573(6) 0.94085(12) 0.03662(16) Uani 1 1 d .
S2 S 0.74750(4) 1.15818(6) 1.01489(6) 0.02808(16) Uani 1 1 d .
S3 S 0.68653(4) 1.36377(8) 0.84913(6) 0.03057(17) Uani 1 1 d .
N1 N 0.67644(18) 1.0121(3) 0.7773(2) 0.0429(7) Uani 1 1 d .
H1A H 0.6617 1.1005 0.7802 0.051 Uiso 1 1 calc R
H1B H 0.7180 1.0124 0.7521 0.051 Uiso 1 1 calc R
N2 N 0.63839(15) 0.7285(3) 0.8212(2) 0.0338(6) Uani 1 1 d .
H2C H 0.6650 0.6516 0.8269 0.041 Uiso 1 1 calc R
N3 N 0.57616(14) 0.7700(2) 0.9910(2) 0.0301(6) Uani 1 1 d .
H3C H 0.5412 0.8295 0.9797 0.036 Uiso 1 1 calc R
N4 N 0.65759(17) 0.9133(3) 1.1148(2) 0.0349(6) Uani 1 1 d .
H4A H 0.6874 0.8575 1.1430 0.042 Uiso 1 1 calc R
H4B H 0.6645 1.0003 1.1349 0.042 Uiso 1 1 calc R
C1 C 0.6296(3) 0.9299(4) 0.7217(3) 0.0578(13) Uani 1 1 d .
H1C H 0.6329 0.9598 0.6598 0.069 Uiso 1 1 calc R
H1D H 0.5832 0.9443 0.7416 0.069 Uiso 1 1 calc R
C2 C 0.6478(3) 0.7764(4) 0.7287(3) 0.0493(11) Uani 1 1 d .
H2A H 0.6189 0.7228 0.6889 0.059 Uiso 1 1 calc R
H2B H 0.6947 0.7625 0.7107 0.059 Uiso 1 1 calc R
C3 C 0.5679(2) 0.6816(4) 0.8396(3) 0.0475(10) Uani 1 1 d .
H3A H 0.5577 0.6002 0.8038 0.057 Uiso 1 1 calc R
H3B H 0.5360 0.7543 0.8234 0.057 Uiso 1 1 calc R
C4 C 0.56014(16) 0.6473(3) 0.9365(4) 0.0452(8) Uani 1 1 d .
H4C H 0.5138 0.6176 0.9483 0.054 Uiso 1 1 calc R
H4D H 0.5905 0.5717 0.9522 0.054 Uiso 1 1 calc R
C5 C 0.5706(2) 0.7422(4) 1.0881(3) 0.0472(10) Uani 1 1 d .
H5A H 0.6012 0.6673 1.1045 0.057 Uiso 1 1 calc R
H5B H 0.5245 0.7135 1.1024 0.057 Uiso 1 1 calc R
C6 C 0.58834(19) 0.8704(5) 1.1399(3) 0.0438(9) Uani 1 1 d .
H6A H 0.5563 0.9441 1.1262 0.053 Uiso 1 1 calc R
H6B H 0.5862 0.8515 1.2035 0.053 Uiso 1 1 calc R
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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
N3 Nd1 N2 65.46(10) . .
N3 Nd1 N1 114.06(10) . .
N2 Nd1 N1 66.58(9) . .
N3 Nd1 N4 64.40(10) . .
N2 Nd1 N4 127.43(9) . .
N1 Nd1 N4 152.24(9) . .
N3 Nd1 S1 74.91(6) . .
N2 Nd1 S1 100.70(7) . .
N1 Nd1 S1 72.55(8) . .
N4 Nd1 S1 80.75(7) . .
N3 Nd1 S3 140.27(6) . 4_645
N2 Nd1 S3 83.38(7) . 4_645
N1 Nd1 S3 70.86(8) . 4_645
N4 Nd1 S3 129.63(7) . 4_645
S1 Nd1 S3 137.81(3) . 4_645
N3 Nd1 S2 130.77(7) . .
N2 Nd1 S2 159.63(7) . .
N1 Nd1 S2 93.53(7) . .
N4 Nd1 S2 72.38(6) . .
S1 Nd1 S2 76.02(3) . .
S3 Nd1 S2 85.95(3) 4_645 .
N3 Nd1 S2 81.35(6) . 4_645
N2 Nd1 S2 83.00(6) . 4_645
N1 Nd1 S2 132.78(7) . 4_645
N4 Nd1 S2 74.98(6) . 4_645
S1 Nd1 S2 151.58(3) . 4_645
S3 Nd1 S2 70.47(2) 4_645 4_645
S2 Nd1 S2 109.63(3) . 4_645
S3 As1 S1 106.05(5) . .
S3 As1 S2 97.20(3) . .
S1 As1 S2 103.30(3) . .
As1 S1 Nd1 91.47(3) . .
As1 S2 Nd1 87.58(3) . .
As1 S2 Nd1 83.63(3) . 4_655
Nd1 S2 Nd1 135.85(3) . 4_655
As1 S3 Nd1 86.17(3) . 4_655
C1 N1 Nd1 110.8(3) . .
C1 N1 H1A 109.5 . .
Nd1 N1 H1A 109.5 . .
C1 N1 H1B 109.5 . .
Nd1 N1 H1B 109.5 . .
H1A N1 H1B 108.1 . .
C2 N2 C3 112.8(3) . .
C2 N2 Nd1 112.9(2) . .
C3 N2 Nd1 113.1(2) . .
C2 N2 H2C 105.7 . .
C3 N2 H2C 105.7 . .
Nd1 N2 H2C 105.7 . .
C4 N3 C5 112.5(3) . .
C4 N3 Nd1 115.0(2) . .
C5 N3 Nd1 115.6(2) . .
C4 N3 H3C 104.0 . .
C5 N3 H3C 104.0 . .
Nd1 N3 H3C 104.0 . .
C6 N4 Nd1 115.4(2) . .
C6 N4 H4A 108.4 . .
Nd1 N4 H4A 108.4 . .
C6 N4 H4B 108.4 . .
Nd1 N4 H4B 108.4 . .
H4A N4 H4B 107.5 . .
N1 C1 C2 109.6(4) . .
N1 C1 H1C 109.7 . .
C2 C1 H1C 109.7 . .
N1 C1 H1D 109.7 . .
C2 C1 H1D 109.7 . .
H1C C1 H1D 108.2 . .
N2 C2 C1 109.9(3) . .
N2 C2 H2A 109.7 . .
C1 C2 H2A 109.7 . .
N2 C2 H2B 109.7 . .
C1 C2 H2B 109.7 . .
H2A C2 H2B 108.2 . .
N2 C3 C4 110.0(3) . .
N2 C3 H3A 109.7 . .
C4 C3 H3A 109.7 . .
N2 C3 H3B 109.7 . .
C4 C3 H3B 109.7 . .
H3A C3 H3B 108.2 . .
N3 C4 C3 109.8(3) . .
N3 C4 H4C 109.7 . .
C3 C4 H4C 109.7 . .
N3 C4 H4D 109.7 . .
C3 C4 H4D 109.7 . .
H4C C4 H4D 108.2 . .
N3 C5 C6 109.9(3) . .
N3 C5 H5A 109.7 . .
C6 C5 H5A 109.7 . .
N3 C5 H5B 109.7 . .
C6 C5 H5B 109.7 . .
H5A C5 H5B 108.2 . .
N4 C6 C5 108.4(3) . .
N4 C6 H6A 110.0 . .
C5 C6 H6A 110.0 . .
N4 C6 H6B 110.0 . .
C5 C6 H6B 110.0 . .
H6A C6 H6B 108.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 N3 2.617(3) .
Nd1 N2 2.645(3) .
Nd1 N1 2.649(3) .
Nd1 N4 2.653(3) .
Nd1 S1 2.8313(8) .
Nd1 S3 2.9126(9) 4_645
Nd1 S2 2.9272(9) .
Nd1 S2 2.9624(9) 4_645
As1 S3 2.2199(10) .
As1 S1 2.2235(9) .
As1 S2 2.2986(9) .
S2 Nd1 2.9624(9) 4_655
S3 Nd1 2.9126(9) 4_655
N1 C1 1.471(6) .
N1 H1A 0.9000 .
N1 H1B 0.9000 .
N2 C2 1.470(5) .
N2 C3 1.483(5) .
N2 H2C 0.9100 .
N3 C4 1.469(5) .
N3 C5 1.479(6) .
N3 H3C 0.9100 .
N4 C6 1.470(5) .
N4 H4A 0.9000 .
N4 H4B 0.9000 .
C1 C2 1.524(5) .
C1 H1C 0.9700 .
C1 H1D 0.9700 .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.493(7) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 H4C 0.9700 .
C4 H4D 0.9700 .
C5 C6 1.498(6) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
