#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:07:59 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179232 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/52/4315238.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_4315238
loop_
_publ_author_name
'Fei-Yan Yi'
'Qi-Pu Lin'
'Tian-Hua Zhou'
'Jiang-Gao Mao'
_publ_section_title
;
 A Series of New Manganese(II) Sulfonate-Arsonates with 2D Layer, 1D
 Chain, and 0D Clusters Structures
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3489
_journal_page_last               3500
_journal_paper_doi               10.1021/ic100103k
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C42 H32 As2 Mn2 N6 O12 S2'
_chemical_formula_weight         1136.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.898(11)
_cell_angle_beta                 71.709(9)
_cell_angle_gamma                78.920(12)
_cell_formula_units_Z            1
_cell_length_a                   8.512(3)
_cell_length_b                   10.030(4)
_cell_length_c                   13.327(5)
_cell_measurement_reflns_used    2580
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4719
_cell_measurement_theta_min      2.5671
_cell_volume                     1059.8(7)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Saturn70 (4x4 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0639
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8460
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    2.317
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.8042
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             570
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     shelxtl
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4793
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0362
_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)+(0.0337P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0774
_reflns_number_gt                3223
_reflns_number_total             4793
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100103k_si_001_09.cif
_cod_data_source_block           9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4315238
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Mn1 Mn -0.10346(5) 0.43180(4) 1.19680(4) 0.02974(12) Uani 1 1 d . . .
As1 As 0.17979(4) 0.30392(3) 0.96182(2) 0.03065(10) Uani 1 1 d . . .
S1 S 0.30462(9) 0.23932(7) 0.68680(6) 0.02960(17) Uani 1 1 d . . .
N1 N 0.1020(3) 0.4718(2) 1.2642(2) 0.0318(6) Uani 1 1 d . . .
N2 N -0.1164(3) 0.3104(2) 1.34239(18) 0.0247(5) Uani 1 1 d . . .
N3 N -0.3113(3) 0.3072(2) 1.2228(2) 0.0316(6) Uani 1 1 d . . .
C1 C 0.0761(3) 0.2040(3) 0.8866(2) 0.0297(7) Uani 1 1 d . . .
C2 C 0.1300(3) 0.1781(3) 0.7771(2) 0.0283(6) Uani 1 1 d . . .
C3 C 0.0476(4) 0.0986(3) 0.7360(3) 0.0374(7) Uani 1 1 d . . .
H3A H 0.0841 0.0788 0.6638 0.045 Uiso 1 1 calc R . .
C4 C -0.0883(4) 0.0483(4) 0.8013(3) 0.0505(9) Uani 1 1 d . . .
H4A H -0.1422 -0.0049 0.7724 0.061 Uiso 1 1 calc R . .
C5 C -0.1447(4) 0.0759(4) 0.9082(3) 0.0498(9) Uani 1 1 d . . .
H5A H -0.2372 0.0428 0.9514 0.060 Uiso 1 1 calc R . .
C6 C -0.0622(4) 0.1539(3) 0.9509(3) 0.0384(8) Uani 1 1 d . . .
H6A H -0.0996 0.1728 1.0233 0.046 Uiso 1 1 calc R . .
C7 C 0.2113(4) 0.5537(3) 1.2201(3) 0.0431(8) Uani 1 1 d . . .
H7A H 0.2060 0.5962 1.1578 0.052 Uiso 1 1 calc R . .
C8 C 0.3308(4) 0.5776(4) 1.2633(3) 0.0526(10) Uani 1 1 d . . .
H8A H 0.4046 0.6350 1.2306 0.063 Uiso 1 1 calc R . .
C9 C 0.3394(4) 0.5155(3) 1.3549(3) 0.0477(9) Uani 1 1 d . . .
H9A H 0.4189 0.5307 1.3854 0.057 Uiso 1 1 calc R . .
C10 C 0.2289(4) 0.4297(3) 1.4020(3) 0.0400(8) Uani 1 1 d . . .
H10A H 0.2333 0.3860 1.4641 0.048 Uiso 1 1 calc R . .
C11 C 0.1109(3) 0.4109(3) 1.3538(2) 0.0287(6) Uani 1 1 d . . .
C12 C -0.0111(3) 0.3180(3) 1.3978(2) 0.0288(6) Uani 1 1 d . . .
C13 C -0.0173(4) 0.2453(3) 1.4883(3) 0.0426(8) Uani 1 1 d . . .
H13A H 0.0599 0.2484 1.5240 0.051 Uiso 1 1 calc R . .
C14 C -0.1411(4) 0.1674(3) 1.5250(3) 0.0468(9) Uani 1 1 d . . .
H14A H -0.1500 0.1199 1.5872 0.056 Uiso 1 1 calc R . .
C15 C -0.2510(4) 0.1607(3) 1.4688(3) 0.0363(7) Uani 1 1 d . . .
H15A H -0.3356 0.1099 1.4929 0.044 Uiso 1 1 calc R . .
C16 C -0.2324(3) 0.2311(3) 1.3763(2) 0.0272(6) Uani 1 1 d . . .
C17 C -0.3370(3) 0.2255(3) 1.3055(2) 0.0276(6) Uani 1 1 d . . .
C18 C -0.4507(4) 0.1385(3) 1.3230(3) 0.0394(8) Uani 1 1 d . . .
H18A H -0.4678 0.0830 1.3814 0.047 Uiso 1 1 calc R . .
C19 C -0.5386(4) 0.1360(3) 1.2514(3) 0.0480(9) Uani 1 1 d . . .
H19A H -0.6135 0.0769 1.2603 0.058 Uiso 1 1 calc R . .
C20 C -0.5144(4) 0.2209(4) 1.1677(3) 0.0472(9) Uani 1 1 d . . .
H20A H -0.5733 0.2213 1.1194 0.057 Uiso 1 1 calc R . .
C21 C -0.4007(4) 0.3060(3) 1.1563(3) 0.0395(8) Uani 1 1 d . . .
H21A H -0.3854 0.3649 1.1000 0.047 Uiso 1 1 calc R . .
O1 O 0.0882(3) 0.2940(2) 1.08982(16) 0.0386(5) Uani 1 1 d . . .
O2 O 0.3822(3) 0.2111(2) 0.94078(18) 0.0449(6) Uani 1 1 d . . .
H2A H 0.4272 0.1936 0.8774 0.067 Uiso 1 1 calc R . .
O3 O 0.1904(3) 0.4584(2) 0.91678(17) 0.0422(6) Uani 1 1 d . . .
O4 O 0.2562(3) 0.3867(2) 0.68958(18) 0.0433(6) Uani 1 1 d . . .
O5 O 0.3278(3) 0.1802(2) 0.58471(17) 0.0414(5) Uani 1 1 d . . .
O6 O 0.4466(2) 0.1923(2) 0.72609(16) 0.0352(5) Uani 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'
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
_geom_angle_publ_flag
O3 Mn1 O1 95.97(9) 2_567 . ?
O3 Mn1 N2 157.62(8) 2_567 . ?
O1 Mn1 N2 97.41(8) . . ?
O3 Mn1 N3 89.34(9) 2_567 . ?
O1 Mn1 N3 96.65(9) . . ?
N2 Mn1 N3 71.37(8) . . ?
O3 Mn1 N1 127.64(8) 2_567 . ?
O1 Mn1 N1 86.58(9) . . ?
N2 Mn1 N1 71.14(8) . . ?
N3 Mn1 N1 142.48(9) . . ?
O3 Mn1 O4 85.63(9) 2_567 2_567 ?
O1 Mn1 O4 164.76(8) . 2_567 ?
N2 Mn1 O4 86.14(9) . 2_567 ?
N3 Mn1 O4 98.52(9) . 2_567 ?
N1 Mn1 O4 80.53(9) . 2_567 ?
O1 As1 O3 115.96(11) . . ?
O1 As1 O2 103.94(11) . . ?
O3 As1 O2 109.37(11) . . ?
O1 As1 C1 109.04(12) . . ?
O3 As1 C1 112.21(11) . . ?
O2 As1 C1 105.51(12) . . ?
O5 S1 O4 112.40(14) . . ?
O5 S1 O6 113.02(13) . . ?
O4 S1 O6 112.82(13) . . ?
O5 S1 C2 105.86(13) . . ?
O4 S1 C2 106.31(13) . . ?
O6 S1 C2 105.69(13) . . ?
C11 N1 C7 118.1(3) . . ?
C11 N1 Mn1 117.71(18) . . ?
C7 N1 Mn1 124.1(2) . . ?
C12 N2 C16 119.4(3) . . ?
C12 N2 Mn1 120.49(18) . . ?
C16 N2 Mn1 120.10(19) . . ?
C17 N3 C21 118.6(2) . . ?
C17 N3 Mn1 117.81(18) . . ?
C21 N3 Mn1 123.5(2) . . ?
C6 C1 C2 119.6(3) . . ?
C6 C1 As1 114.4(2) . . ?
C2 C1 As1 125.9(2) . . ?
C3 C2 C1 118.9(3) . . ?
C3 C2 S1 117.6(2) . . ?
C1 C2 S1 123.4(2) . . ?
C4 C3 C2 120.6(3) . . ?
C4 C3 H3A 119.7 . . ?
C2 C3 H3A 119.7 . . ?
C5 C4 C3 120.9(3) . . ?
C5 C4 H4A 119.5 . . ?
C3 C4 H4A 119.5 . . ?
C4 C5 C6 119.3(3) . . ?
C4 C5 H5A 120.4 . . ?
C6 C5 H5A 120.4 . . ?
C5 C6 C1 120.6(3) . . ?
C5 C6 H6A 119.7 . . ?
C1 C6 H6A 119.7 . . ?
N1 C7 C8 122.8(3) . . ?
N1 C7 H7A 118.6 . . ?
C8 C7 H7A 118.6 . . ?
C9 C8 C7 118.9(3) . . ?
C9 C8 H8A 120.5 . . ?
C7 C8 H8A 120.5 . . ?
C8 C9 C10 119.7(3) . . ?
C8 C9 H9A 120.2 . . ?
C10 C9 H9A 120.2 . . ?
C9 C10 C11 118.1(3) . . ?
C9 C10 H10A 120.9 . . ?
C11 C10 H10A 120.9 . . ?
N1 C11 C10 122.3(3) . . ?
N1 C11 C12 115.8(3) . . ?
C10 C11 C12 121.9(3) . . ?
N2 C12 C13 121.7(3) . . ?
N2 C12 C11 114.8(3) . . ?
C13 C12 C11 123.5(3) . . ?
C12 C13 C14 118.7(3) . . ?
C12 C13 H13A 120.6 . . ?
C14 C13 H13A 120.6 . . ?
C15 C14 C13 119.7(3) . . ?
C15 C14 H14A 120.2 . . ?
C13 C14 H14A 120.2 . . ?
C16 C15 C14 118.5(3) . . ?
C16 C15 H15A 120.8 . . ?
C14 C15 H15A 120.8 . . ?
N2 C16 C15 122.0(3) . . ?
N2 C16 C17 114.6(3) . . ?
C15 C16 C17 123.4(2) . . ?
N3 C17 C18 121.9(3) . . ?
N3 C17 C16 115.9(2) . . ?
C18 C17 C16 122.2(3) . . ?
C17 C18 C19 118.5(3) . . ?
C17 C18 H18A 120.7 . . ?
C19 C18 H18A 120.7 . . ?
C20 C19 C18 119.7(3) . . ?
C20 C19 H19A 120.2 . . ?
C18 C19 H19A 120.2 . . ?
C19 C20 C21 118.5(3) . . ?
C19 C20 H20A 120.8 . . ?
C21 C20 H20A 120.8 . . ?
N3 C21 C20 122.8(3) . . ?
N3 C21 H21A 118.6 . . ?
C20 C21 H21A 118.6 . . ?
As1 O1 Mn1 130.51(12) . . ?
As1 O2 H2A 109.5 . . ?
As1 O3 Mn1 132.88(12) . 2_567 ?
S1 O4 Mn1 141.74(14) . 2_567 ?
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
Mn1 O3 2.078(2) 2_567 ?
Mn1 O1 2.103(2) . ?
Mn1 N2 2.237(2) . ?
Mn1 N3 2.290(2) . ?
Mn1 N1 2.304(2) . ?
Mn1 O4 2.314(2) 2_567 ?
As1 O1 1.646(2) . ?
As1 O3 1.650(2) . ?
As1 O2 1.736(2) . ?
As1 C1 1.938(3) . ?
S1 O5 1.445(2) . ?
S1 O4 1.455(2) . ?
S1 O6 1.455(2) . ?
S1 C2 1.791(3) . ?
N1 C11 1.339(4) . ?
N1 C7 1.342(4) . ?
N2 C12 1.342(3) . ?
N2 C16 1.344(3) . ?
N3 C17 1.337(3) . ?
N3 C21 1.340(4) . ?
C1 C6 1.391(4) . ?
C1 C2 1.403(4) . ?
C2 C3 1.384(4) . ?
C3 C4 1.381(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.373(5) . ?
C4 H4A 0.9300 . ?
C5 C6 1.387(4) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C8 1.376(5) . ?
C7 H7A 0.9300 . ?
C8 C9 1.366(5) . ?
C8 H8A 0.9300 . ?
C9 C10 1.386(5) . ?
C9 H9A 0.9300 . ?
C10 C11 1.394(4) . ?
C10 H10A 0.9300 . ?
C11 C12 1.496(4) . ?
C12 C13 1.378(4) . ?
C13 C14 1.387(4) . ?
C13 H13A 0.9300 . ?
C14 C15 1.381(4) . ?
C14 H14A 0.9300 . ?
C15 C16 1.379(4) . ?
C15 H15A 0.9300 . ?
C16 C17 1.495(4) . ?
C17 C18 1.386(4) . ?
C18 C19 1.389(4) . ?
C18 H18A 0.9300 . ?
C19 C20 1.365(5) . ?
C19 H19A 0.9300 . ?
C20 C21 1.380(4) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
O2 H2A 0.8200 . ?
O3 Mn1 2.078(2) 2_567 ?
O4 Mn1 2.314(2) 2_567 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2A O6 0.82 1.97 2.745(3) 157.0 .
