#------------------------------------------------------------------------------
#$Date: 2019-11-25 00:42:15 +0200 (Mon, 25 Nov 2019) $
#$Revision: 239793 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/02/4350215.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_4350215
loop_
_publ_author_name
'Fu, Ming-Lai'
'Guo, Guo-Cong'
'Liu, Xi'
'Chen, Wen-Tong'
'Liu, Bing'
'Huang, Jin-Shun'
_publ_section_title
;
 Incorporation of a new type of transition metal complex into the
 thioarsenate anion: syntheses, structures, and properties of two novel
 compounds [Mn3(2,2'-bipy)3(AsVS4)2]n.nH2O and Mn2(2,2'-bipy)As2IIIS5.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5793
_journal_page_last               5798
_journal_paper_doi               10.1021/ic0600228
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C10 H8 As2 Mn2 N2 S5'
_chemical_formula_weight         576.20
_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                 105.710(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.198(2)
_cell_length_b                   12.228(2)
_cell_length_c                   12.3655(19)
_cell_measurement_temperature    293(2)
_cell_volume                     1629.9(5)
_computing_cell_refinement       'Crystalclear (Rigaku Corp., 2002)'
_computing_data_collection       'Crystalclear (Rigaku Corp., 2002)'
_computing_data_reduction        'Crystalclear (Rigaku Corp., 2002)'
_computing_publication_material  'Siemens SHELXTLTM5'
_computing_structure_refinement  'Siemens SHELXTLTM5'
_computing_structure_solution    'Siemens SHELXTLTM5''
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode generator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_sigmaI/netI    0.0706
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10246
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    6.209
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere(Rigaku Crystalclear)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    2.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.174
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2870
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0427
_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)+(0.0200P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0864
_reflns_number_gt                1914
_reflns_number_total             2870
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0600228si20060105_043210.cif
_cod_data_source_block           14
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multiscan' 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 '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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.

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               4350215
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
Mn1 Mn 0.50091(5) 0.14742(3) 0.00924(3) 0.02435(13) Uani 1 1 d .
Mn2 Mn 0.64875(5) 0.29683(4) 0.26537(3) 0.02821(15) Uani 1 1 d .
As1 As 0.63714(3) 0.00070(2) 0.24299(2) 0.02250(9) Uani 1 1 d .
As2 As 0.36634(3) 0.20915(2) 0.25776(2) 0.02288(9) Uani 1 1 d .
S1 S 0.71280(8) 0.13460(6) 0.15500(6) 0.0249(2) Uani 1 1 d .
S2 S 0.44076(7) -0.00812(6) 0.13023(6) 0.0232(2) Uani 1 1 d .
S3 S 0.71335(8) -0.14478(6) 0.16064(6) 0.0244(2) Uani 1 1 d .
S4 S 0.54531(8) 0.18868(6) 0.39091(6) 0.0240(2) Uani 1 1 d .
S5 S 0.43377(8) 0.29896(6) 0.12794(6) 0.0236(2) Uani 1 1 d .
N1 N 0.8320(2) 0.30120(18) 0.39591(17) 0.0252(8) Uani 1 1 d .
N2 N 0.7627(2) 0.42350(18) 0.21081(17) 0.0249(8) Uani 1 1 d .
C1 C 0.8627(3) 0.2349(3) 0.4857(2) 0.0379(11) Uani 1 1 d .
H1A H 0.8037 0.1860 0.4972 0.045 Uiso 1 1 calc R
C2 C 0.9784(3) 0.2368(3) 0.5614(2) 0.0448(13) Uani 1 1 d .
H2A H 0.9965 0.1902 0.6232 0.054 Uiso 1 1 calc R
C3 C 1.0662(3) 0.3074(3) 0.5453(2) 0.0463(13) Uani 1 1 d .
H3A H 1.1453 0.3090 0.5947 0.056 Uiso 1 1 calc R
C4 C 1.0344(3) 0.3764(2) 0.4535(2) 0.0342(11) Uani 1 1 d .
H4A H 1.0913 0.4272 0.4417 0.041 Uiso 1 1 calc R
C5 C 0.9192(3) 0.3697(2) 0.3805(2) 0.0248(9) Uani 1 1 d .
C6 C 0.8784(3) 0.4391(2) 0.2761(2) 0.0254(9) Uani 1 1 d .
C7 C 0.9586(3) 0.5135(2) 0.2492(2) 0.0386(11) Uani 1 1 d .
H7A H 1.0384 0.5229 0.2959 0.046 Uiso 1 1 calc R
C8 C 0.9185(3) 0.5731(3) 0.1523(3) 0.0504(12) Uani 1 1 d .
H8A H 0.9712 0.6231 0.1321 0.060 Uiso 1 1 calc R
C9 C 0.7997(3) 0.5587(3) 0.0850(2) 0.0430(12) Uani 1 1 d .
H9A H 0.7708 0.5988 0.0192 0.052 Uiso 1 1 calc R
C10 C 0.7252(3) 0.4839(2) 0.1171(2) 0.0297(10) Uani 1 1 d .
H10A H 0.6448 0.4745 0.0718 0.036 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'
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
S1 Mn1 S5 90.04(3) . .
S1 Mn1 S4 99.24(3) . 4_565
S5 Mn1 S4 84.10(3) . 4_565
S1 Mn1 S2 83.47(3) . .
S5 Mn1 S2 92.10(3) . .
S4 Mn1 S2 175.31(3) 4_565 .
S1 Mn1 S2 94.27(3) . 3_655
S5 Mn1 S2 173.66(3) . 3_655
S4 Mn1 S2 90.62(3) 4_565 3_655
S2 Mn1 S2 92.99(3) . 3_655
S1 Mn1 S3 173.32(3) . 3_655
S5 Mn1 S3 96.59(3) . 3_655
S4 Mn1 S3 80.71(3) 4_565 3_655
S2 Mn1 S3 97.05(3) . 3_655
S2 Mn1 S3 79.05(3) 3_655 3_655
N2 Mn2 N1 73.34(8) . .
N2 Mn2 S5 107.89(6) . .
N1 Mn2 S5 175.67(7) . .
N2 Mn2 S4 160.08(6) . .
N1 Mn2 S4 93.00(7) . .
S5 Mn2 S4 84.72(3) . .
N2 Mn2 S1 96.25(7) . .
N1 Mn2 S1 93.84(7) . .
S5 Mn2 S1 90.16(3) . .
S4 Mn2 S1 99.13(3) . .
N2 Mn2 S2 82.15(7) . 2_655
N1 Mn2 S2 91.06(6) . 2_655
S5 Mn2 S2 85.04(3) . 2_655
S4 Mn2 S2 83.72(3) . 2_655
S1 Mn2 S2 174.19(3) . 2_655
S1 As1 S2 99.59(3) . .
S1 As1 S3 96.54(3) . .
S2 As1 S3 95.99(3) . .
S4 As2 S5 100.01(3) . .
S4 As2 S3 97.94(3) . 2_655
S5 As2 S3 100.17(3) . 2_655
As1 S1 Mn1 89.22(3) . .
As1 S1 Mn2 96.14(3) . .
Mn1 S1 Mn2 89.32(3) . .
As1 S2 Mn1 87.71(3) . .
As1 S2 Mn1 93.58(3) . 3_655
Mn1 S2 Mn1 87.01(3) . 3_655
As1 S3 As2 99.61(4) . 2_645
As1 S3 Mn1 89.76(3) . 3_655
As2 S3 Mn1 87.97(3) 2_645 3_655
As2 S4 Mn2 87.59(3) . .
As2 S4 Mn1 93.33(3) . 4_566
Mn2 S4 Mn1 97.49(3) . 4_566
As2 S5 Mn2 87.59(3) . .
As2 S5 Mn1 105.11(3) . .
Mn2 S5 Mn1 90.22(3) . .
C5 N1 C1 117.6(2) . .
C5 N1 Mn2 118.23(17) . .
C1 N1 Mn2 124.1(2) . .
C6 N2 C10 117.8(3) . .
C6 N2 Mn2 117.16(17) . .
C10 N2 Mn2 125.0(2) . .
N1 C1 C2 122.3(3) . .
N1 C1 H1A 118.8 . .
C2 C1 H1A 118.8 . .
C3 C2 C1 119.6(3) . .
C3 C2 H2A 120.2 . .
C1 C2 H2A 120.2 . .
C2 C3 C4 118.1(3) . .
C2 C3 H3A 121.0 . .
C4 C3 H3A 121.0 . .
C5 C4 C3 119.7(3) . .
C5 C4 H4A 120.1 . .
C3 C4 H4A 120.1 . .
N1 C5 C4 122.6(3) . .
N1 C5 C6 114.2(2) . .
C4 C5 C6 123.1(3) . .
N2 C6 C7 122.3(2) . .
N2 C6 C5 117.0(3) . .
C7 C6 C5 120.7(3) . .
C8 C7 C6 118.7(3) . .
C8 C7 H7A 120.7 . .
C6 C7 H7A 120.7 . .
C7 C8 C9 119.7(3) . .
C7 C8 H8A 120.1 . .
C9 C8 H8A 120.1 . .
C10 C9 C8 118.4(3) . .
C10 C9 H9A 120.8 . .
C8 C9 H9A 120.8 . .
N2 C10 C9 123.1(3) . .
N2 C10 H10A 118.4 . .
C9 C10 H10A 118.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 S1 2.5665(9) .
Mn1 S5 2.5982(9) .
Mn1 S4 2.6075(9) 4_565
Mn1 S2 2.6181(9) .
Mn1 S2 2.6291(9) 3_655
Mn1 S3 2.7278(9) 3_655
Mn2 N2 2.225(3) .
Mn2 N1 2.242(2) .
Mn2 S5 2.5434(9) .
Mn2 S4 2.5445(10) .
Mn2 S1 2.6157(10) .
Mn2 S2 3.0101(10) 2_655
As1 S1 2.2543(9) .
As1 S2 2.2652(8) .
As1 S3 2.3239(9) .
As2 S4 2.2368(8) .
As2 S5 2.2382(9) .
As2 S3 2.3435(9) 2_655
S2 Mn1 2.6291(9) 3_655
S3 As2 2.3435(9) 2_645
S3 Mn1 2.7278(9) 3_655
S4 Mn1 2.6075(9) 4_566
N1 C5 1.339(4) .
N1 C1 1.342(3) .
N2 C6 1.342(4) .
N2 C10 1.343(3) .
C1 C2 1.379(4) .
C1 H1A 0.9300 .
C2 C3 1.362(5) .
C2 H2A 0.9300 .
C3 C4 1.382(4) .
C3 H3A 0.9300 .
C4 C5 1.362(4) .
C4 H4A 0.9300 .
C5 C6 1.509(4) .
C6 C7 1.380(4) .
C7 C8 1.370(4) .
C7 H7A 0.9300 .
C8 C9 1.376(4) .
C8 H8A 0.9300 .
C9 C10 1.367(5) .
C9 H9A 0.9300 .
C10 H10A 0.9300 .
