#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:41:02 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180049 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/43/7034385.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_7034385
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_absolute_configuration unk
_chemical_formula_moiety         'C8 H26 As N6 Nd S4'
_chemical_formula_sum            'C8 H26 As N6 Nd S4'
_chemical_formula_weight         553.75
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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            4
_cell_length_a                   8.491(10)
_cell_length_b                   11.211(13)
_cell_length_c                   19.69(2)
_cell_measurement_temperature    296(2)
_cell_volume                     1874(4)
_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 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7881
_diffrn_reflns_theta_full        26.49
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         3.60
_exptl_absorpt_coefficient_mu    4.967
_exptl_absorpt_correction_T_max  0.6634
_exptl_absorpt_correction_T_min  0.5431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.722
_refine_diff_density_min         -1.485
_refine_diff_density_rms         0.173
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.111(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3620
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.183
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0200
_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)+(0.0361P)²+0.6583P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0688
_reflns_number_gt                3518
_reflns_number_total             3620
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03912b2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7034378--7034388.cif.'
_cod_database_code               7034385
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -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
Nd1 Nd 0.21279(2) 0.535966(19) 0.407308(11) 0.01806(8) Uani 1 1 d .
As1 As -0.23229(4) 0.50378(4) 0.40829(2) 0.02136(11) Uani 1 1 d .
S1 S -0.07860(13) 0.53774(15) 0.49468(6) 0.0310(3) Uani 1 1 d .
S2 S -0.08324(13) 0.54151(14) 0.32075(6) 0.0303(3) Uani 1 1 d .
S3 S -0.43469(11) 0.62638(10) 0.41089(7) 0.0272(2) Uani 1 1 d .
S4 S -0.31347(13) 0.32071(10) 0.40743(7) 0.0293(2) Uani 1 1 d .
N1 N 0.1466(6) 0.7687(4) 0.4007(2) 0.0332(9) Uani 1 1 d .
H1A H 0.0411 0.7762 0.4007 0.040 Uiso 1 1 d R
H1B H 0.1822 0.8029 0.4391 0.040 Uiso 1 1 d R
N2 N 0.2959(6) 0.6500(4) 0.29398(17) 0.0269(9) Uani 1 1 d .
H2C H 0.3964 0.6745 0.3020 0.032 Uiso 1 1 d R
N3 N 0.3629(5) 0.4012(4) 0.3141(2) 0.0285(9) Uani 1 1 d .
H3C H 0.4505 0.3726 0.3351 0.034 Uiso 1 1 d R
N4 N 0.1151(5) 0.3089(4) 0.3997(2) 0.0336(9) Uani 1 1 d .
H4A H 0.1109 0.2787 0.4420 0.040 Uiso 1 1 d R
H4B H 0.0167 0.3079 0.3827 0.040 Uiso 1 1 d R
N5 N 0.3592(5) 0.4013(4) 0.4975(2) 0.0281(9) Uani 1 1 d .
H5A H 0.2938 0.3417 0.5094 0.034 Uiso 1 1 d R
H5B H 0.4432 0.3679 0.4771 0.034 Uiso 1 1 d R
N6 N 0.2723(5) 0.6405(3) 0.52275(17) 0.0235(8) Uani 1 1 d .
H6A H 0.3597 0.6852 0.5182 0.028 Uiso 1 1 d R
H6B H 0.1920 0.6900 0.5327 0.028 Uiso 1 1 d R
C1 C 0.2083(8) 0.8377(4) 0.3430(2) 0.0366(11) Uani 1 1 d .
H1C H 0.3146 0.8642 0.3528 0.044 Uiso 1 1 calc R
H1D H 0.1432 0.9076 0.3356 0.044 Uiso 1 1 calc R
C2 C 0.2084(7) 0.7623(5) 0.2812(2) 0.0343(11) Uani 1 1 d .
H2A H 0.2574 0.8054 0.2441 0.041 Uiso 1 1 calc R
H2B H 0.1009 0.7440 0.2683 0.041 Uiso 1 1 calc R
C3 C 0.3099(7) 0.5695(5) 0.2363(2) 0.0379(12) Uani 1 1 d .
H3A H 0.3503 0.6128 0.1973 0.045 Uiso 1 1 calc R
H3B H 0.2069 0.5382 0.2245 0.045 Uiso 1 1 calc R
C4 C 0.4201(6) 0.4674(6) 0.2535(2) 0.0325(11) Uani 1 1 d .
H4C H 0.4269 0.4134 0.2151 0.039 Uiso 1 1 calc R
H4D H 0.5247 0.4985 0.2624 0.039 Uiso 1 1 calc R
C5 C 0.2693(8) 0.2947(5) 0.2951(3) 0.0453(15) Uani 1 1 d .
H5C H 0.3327 0.2417 0.2674 0.054 Uiso 1 1 calc R
H5D H 0.1783 0.3189 0.2687 0.054 Uiso 1 1 calc R
C6 C 0.2156(8) 0.2299(5) 0.3584(3) 0.0437(13) Uani 1 1 d .
H6C H 0.1571 0.1590 0.3458 0.052 Uiso 1 1 calc R
H6D H 0.3066 0.2054 0.3847 0.052 Uiso 1 1 calc R
C7 C 0.4133(6) 0.4611(5) 0.5600(2) 0.0315(10) Uani 1 1 d .
H7A H 0.5158 0.4970 0.5524 0.038 Uiso 1 1 calc R
H7B H 0.4230 0.4034 0.5964 0.038 Uiso 1 1 calc R
C8 C 0.2940(6) 0.5576(4) 0.5798(2) 0.0291(10) Uani 1 1 d .
H8A H 0.1941 0.5209 0.5914 0.035 Uiso 1 1 calc R
H8B H 0.3318 0.6008 0.6192 0.035 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'
As As 0.0499 2.0058 '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'
Nd Nd -0.1943 3.0179 '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'
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_3
N6 Nd1 N5 65.13(14) .
N6 Nd1 N2 117.57(14) .
N5 Nd1 N2 135.41(14) .
N6 Nd1 N1 69.15(13) .
N5 Nd1 N1 133.60(13) .
N2 Nd1 N1 63.06(13) .
N6 Nd1 N4 122.37(13) .
N5 Nd1 N4 68.93(14) .
N2 Nd1 N4 119.36(13) .
N1 Nd1 N4 149.22(14) .
N6 Nd1 N3 138.89(14) .
N5 Nd1 N3 85.12(14) .
N2 Nd1 N3 64.80(14) .
N1 Nd1 N3 127.83(13) .
N4 Nd1 N3 64.94(14) .
N6 Nd1 S1 70.03(11) .
N5 Nd1 S1 90.35(12) .
N2 Nd1 S1 133.77(11) .
N1 Nd1 S1 81.30(10) .
N4 Nd1 S1 77.53(10) .
N3 Nd1 S1 141.26(10) .
N6 Nd1 S2 129.83(10) .
N5 Nd1 S2 141.10(10) .
N2 Nd1 S2 74.90(12) .
N1 Nd1 S2 77.22(11) .
N4 Nd1 S2 74.46(10) .
N3 Nd1 S2 91.19(12) .
S1 Nd1 S2 68.95(9) .
N6 Nd1 S3 69.68(10) 1_655
N5 Nd1 S3 73.91(11) 1_655
N2 Nd1 S3 67.33(11) 1_655
N1 Nd1 S3 83.52(12) 1_655
N4 Nd1 S3 126.78(9) 1_655
N3 Nd1 S3 75.37(11) 1_655
S1 Nd1 S3 139.69(6) 1_655
S2 Nd1 S3 142.15(6) 1_655
S4 As1 S1 111.26(6) .
S4 As1 S2 111.26(6) .
S1 As1 S2 103.64(9) .
S4 As1 S3 110.09(9) .
S1 As1 S3 109.91(8) .
S2 As1 S3 110.52(8) .
As1 S1 Nd1 92.57(9) .
As1 S2 Nd1 91.88(9) .
As1 S3 Nd1 122.58(9) 1_455
C1 N1 Nd1 118.4(3) .
C1 N1 H1A 107.8 .
Nd1 N1 H1A 107.5 .
C1 N1 H1B 107.8 .
Nd1 N1 H1B 107.7 .
H1A N1 H1B 107.1 .
C3 N2 C2 115.8(4) .
C3 N2 Nd1 112.2(3) .
C2 N2 Nd1 114.6(3) .
C3 N2 H2C 104.2 .
C2 N2 H2C 104.0 .
Nd1 N2 H2C 104.3 .
C5 N3 C4 112.0(4) .
C5 N3 Nd1 111.7(3) .
C4 N3 Nd1 114.9(3) .
C5 N3 H3C 105.6 .
C4 N3 H3C 105.9 .
Nd1 N3 H3C 105.9 .
C6 N4 Nd1 114.9(3) .
C6 N4 H4A 107.9 .
Nd1 N4 H4A 108.5 .
C6 N4 H4B 108.9 .
Nd1 N4 H4B 108.7 .
H4A N4 H4B 107.6 .
C7 N5 Nd1 116.6(3) .
C7 N5 H5A 108.2 .
Nd1 N5 H5A 108.0 .
C7 N5 H5B 108.3 .
Nd1 N5 H5B 108.1 .
H5A N5 H5B 107.2 .
C8 N6 Nd1 114.0(3) .
C8 N6 H6A 109.0 .
Nd1 N6 H6A 108.8 .
C8 N6 H6B 108.6 .
Nd1 N6 H6B 108.6 .
H6A N6 H6B 107.6 .
N1 C1 C2 109.5(4) .
N1 C1 H1C 109.8 .
C2 C1 H1C 109.8 .
N1 C1 H1D 109.8 .
C2 C1 H1D 109.8 .
H1C C1 H1D 108.2 .
C1 C2 N2 110.2(4) .
C1 C2 H2A 109.6 .
N2 C2 H2A 109.6 .
C1 C2 H2B 109.6 .
N2 C2 H2B 109.6 .
H2A C2 H2B 108.1 .
N2 C3 C4 110.1(4) .
N2 C3 H3A 109.6 .
C4 C3 H3A 109.6 .
N2 C3 H3B 109.6 .
C4 C3 H3B 109.6 .
H3A C3 H3B 108.2 .
N3 C4 C3 110.8(4) .
N3 C4 H4C 109.5 .
C3 C4 H4C 109.5 .
N3 C4 H4D 109.5 .
C3 C4 H4D 109.5 .
H4C C4 H4D 108.1 .
N3 C5 C6 109.9(4) .
N3 C5 H5C 109.7 .
C6 C5 H5C 109.7 .
N3 C5 H5D 109.7 .
C6 C5 H5D 109.7 .
H5C C5 H5D 108.2 .
N4 C6 C5 109.9(5) .
N4 C6 H6C 109.7 .
C5 C6 H6C 109.7 .
N4 C6 H6D 109.7 .
C5 C6 H6D 109.7 .
H6C C6 H6D 108.2 .
N5 C7 C8 109.1(4) .
N5 C7 H7A 109.9 .
C8 C7 H7A 109.9 .
N5 C7 H7B 109.9 .
C8 C7 H7B 109.9 .
H7A C7 H7B 108.3 .
N6 C8 C7 109.6(4) .
N6 C8 H8A 109.8 .
C7 C8 H8A 109.8 .
N6 C8 H8B 109.8 .
C7 C8 H8B 109.8 .
H8A C8 H8B 108.2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 N6 2.607(4) .
Nd1 N5 2.642(4) .
Nd1 N2 2.667(4) .
Nd1 N1 2.673(5) .
Nd1 N4 2.681(5) .
Nd1 N3 2.697(4) .
Nd1 S1 3.014(3) .
Nd1 S2 3.038(3) .
Nd1 S3 3.161(4) 1_655
As1 S4 2.165(3) .
As1 S1 2.178(2) .
As1 S2 2.180(2) .
As1 S3 2.201(2) .
S3 Nd1 3.161(4) 1_455
N1 C1 1.472(6) .
N1 H1A 0.8997 .
N1 H1B 0.9000 .
N2 C3 1.456(6) .
N2 C2 1.483(7) .
N2 H2C 0.9102 .
N3 C5 1.482(7) .
N3 C4 1.487(6) .
N3 H3C 0.9094 .
N4 C6 1.475(7) .
N4 H4A 0.8998 .
N4 H4B 0.9001 .
N5 C7 1.474(6) .
N5 H5A 0.8999 .
N5 H5B 0.9002 .
N6 C8 1.469(6) .
N6 H6A 0.9000 .
N6 H6B 0.9005 .
C1 C2 1.481(7) .
C1 H1C 0.9700 .
C1 H1D 0.9700 .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.517(8) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 H4C 0.9700 .
C4 H4D 0.9700 .
C5 C6 1.512(8) .
C5 H5C 0.9700 .
C5 H5D 0.9700 .
C6 H6C 0.9700 .
C6 H6D 0.9700 .
C7 C8 1.532(7) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
