#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:07:59 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179232 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/52/4315240.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_4315240
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            'C16 H17 As Mn N2 O9 S'
_chemical_formula_weight         543.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_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                 93.014(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.285(4)
_cell_length_b                   7.971(3)
_cell_length_c                   22.609(7)
_cell_measurement_reflns_used    3366
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4719
_cell_measurement_theta_min      2.4856
_cell_volume                     2030.9(12)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0630
_diffrn_reflns_av_sigmaI/netI    0.0665
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            15625
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    2.422
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.8841
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     shelxtl
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4652
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0615
_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)+(0.0686P)²+2.6715P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1349
_refine_ls_wR_factor_ref         0.1555
_reflns_number_gt                3159
_reflns_number_total             4652
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100103k_si_001_11.cif
_cod_data_source_block           11
_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_original_cell_volume        2030.9(11)
_cod_database_code               4315240
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.54860(8) 0.74940(10) 0.35403(3) 0.0395(2) Uani 1 1 d . . .
As1 As 0.37233(5) 0.53194(7) 0.25215(2) 0.03592(18) Uani 1 1 d . . .
S1 S 0.16884(16) 0.4223(3) 0.13107(8) 0.0743(6) Uani 1 1 d . . .
N1 N 0.3954(4) 0.9065(6) 0.3838(2) 0.0478(12) Uani 1 1 d . . .
N2 N 0.5452(4) 0.7248(5) 0.45235(18) 0.0405(10) Uani 1 1 d . . .
C1 C 0.2056(5) 0.4816(7) 0.2532(2) 0.0430(13) Uani 1 1 d . . .
C2 C 0.1301(5) 0.4262(7) 0.2058(3) 0.0493(14) Uani 1 1 d . . .
C3 C 0.0157(6) 0.3786(9) 0.2161(3) 0.0684(19) Uani 1 1 d . . .
H3A H -0.0334 0.3396 0.1847 0.082 Uiso 1 1 calc R . .
C4 C -0.0270(7) 0.3877(10) 0.2717(4) 0.075(2) Uani 1 1 d . . .
H4A H -0.1044 0.3545 0.2778 0.090 Uiso 1 1 calc R . .
C5 C 0.0451(7) 0.4462(10) 0.3188(3) 0.073(2) Uani 1 1 d . . .
H5A H 0.0162 0.4543 0.3565 0.088 Uiso 1 1 calc R . .
C6 C 0.1615(6) 0.4928(8) 0.3090(3) 0.0562(16) Uani 1 1 d . . .
H6A H 0.2102 0.5320 0.3405 0.067 Uiso 1 1 calc R . .
C7 C 0.3200(7) 0.9906(8) 0.3461(3) 0.066(2) Uani 1 1 d . . .
H7A H 0.3390 1.0025 0.3068 0.080 Uiso 1 1 calc R . .
C8 C 0.2164(7) 1.0590(10) 0.3639(5) 0.089(3) Uani 1 1 d . . .
H8A H 0.1659 1.1174 0.3374 0.107 Uiso 1 1 calc R . .
C9 C 0.1886(8) 1.0392(12) 0.4224(5) 0.098(3) Uani 1 1 d . . .
H9A H 0.1185 1.0835 0.4358 0.118 Uiso 1 1 calc R . .
C10 C 0.2636(7) 0.9553(9) 0.4598(4) 0.073(2) Uani 1 1 d . . .
H10A H 0.2454 0.9425 0.4991 0.087 Uiso 1 1 calc R . .
C11 C 0.3675(5) 0.8878(7) 0.4406(2) 0.0469(14) Uani 1 1 d . . .
C12 C 0.4540(5) 0.7965(7) 0.4798(2) 0.0420(13) Uani 1 1 d . . .
C13 C 0.4468(7) 0.7854(8) 0.5407(3) 0.0605(18) Uani 1 1 d . . .
H13A H 0.3850 0.8375 0.5592 0.073 Uiso 1 1 calc R . .
C14 C 0.5310(8) 0.6976(9) 0.5734(3) 0.070(2) Uani 1 1 d . . .
H14A H 0.5261 0.6885 0.6142 0.084 Uiso 1 1 calc R . .
C15 C 0.6221(8) 0.6235(8) 0.5462(2) 0.067(2) Uani 1 1 d . . .
H15A H 0.6795 0.5623 0.5680 0.080 Uiso 1 1 calc R . .
C16 C 0.6279(6) 0.6409(8) 0.4854(2) 0.0525(15) Uani 1 1 d . . .
H16A H 0.6913 0.5928 0.4669 0.063 Uiso 1 1 calc R . .
O1 O 0.4190(3) 0.5803(5) 0.32078(14) 0.0432(9) Uani 1 1 d . . .
O2 O 0.3912(4) 0.7057(5) 0.20796(15) 0.0493(10) Uani 1 1 d . . .
H2A H 0.4410 0.7681 0.2240 0.074 Uiso 1 1 calc R . .
O3 O 0.4508(4) 0.3688(5) 0.22920(15) 0.0488(10) Uani 1 1 d . . .
O4 O 0.1198(6) 0.2646(11) 0.1078(3) 0.148(4) Uani 1 1 d . . .
O5 O 0.1157(6) 0.5673(11) 0.1045(2) 0.140(3) Uani 1 1 d . . .
O6 O 0.2968(3) 0.4249(5) 0.13142(16) 0.0522(10) Uani 1 1 d . . .
O1W O 0.6814(4) 0.5428(6) 0.3438(2) 0.0683(13) Uani 1 1 d . . .
H1WA H 0.7285 0.5707 0.3174 0.102 Uiso 1 1 d R . .
H1WB H 0.7206 0.5277 0.3765 0.102 Uiso 1 1 d R . .
O2W O 0.1600(10) 0.8666(15) 0.0783(5) 0.213(5) Uani 1 1 d . . .
H2WA H 0.2149 0.8680 0.0540 0.320 Uiso 1 1 d R . .
H2WB H 0.0976 0.9105 0.0622 0.320 Uiso 1 1 d R . .
O3W O 0.0258(19) 0.798(2) 0.0068(7) 0.151(7) Uani 0.50 1 d P . .
O3W' O 0.0632(18) 0.901(3) -0.0354(10) 0.167(7) Uani 0.50 1 d P . .
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
O1 Mn1 O3 90.29(14) . 2_655 ?
O1 Mn1 N2 104.59(14) . . ?
O3 Mn1 N2 158.21(16) 2_655 . ?
O1 Mn1 O1W 87.05(17) . . ?
O3 Mn1 O1W 101.84(17) 2_655 . ?
N2 Mn1 O1W 94.85(17) . . ?
O1 Mn1 O6 166.73(14) . 2_655 ?
O3 Mn1 O6 79.08(14) 2_655 2_655 ?
N2 Mn1 O6 87.88(15) . 2_655 ?
O1W Mn1 O6 87.37(17) . 2_655 ?
O1 Mn1 N1 86.17(16) . . ?
O3 Mn1 N1 93.09(17) 2_655 . ?
N2 Mn1 N1 72.53(17) . . ?
O1W Mn1 N1 163.62(18) . . ?
O6 Mn1 N1 102.20(17) 2_655 . ?
O1 As1 O3 108.92(18) . . ?
O1 As1 O2 108.17(18) . . ?
O3 As1 O2 111.2(2) . . ?
O1 As1 C1 107.4(2) . . ?
O3 As1 C1 112.1(2) . . ?
O2 As1 C1 108.9(2) . . ?
O5 S1 O6 113.0(4) . . ?
O5 S1 O4 113.8(5) . . ?
O6 S1 O4 112.0(4) . . ?
O5 S1 C2 105.7(3) . . ?
O6 S1 C2 107.0(3) . . ?
O4 S1 C2 104.6(4) . . ?
C11 N1 C7 119.0(6) . . ?
C11 N1 Mn1 116.2(4) . . ?
C7 N1 Mn1 123.6(4) . . ?
C16 N2 C12 118.5(5) . . ?
C16 N2 Mn1 123.4(4) . . ?
C12 N2 Mn1 118.1(4) . . ?
C6 C1 C2 118.8(6) . . ?
C6 C1 As1 113.4(5) . . ?
C2 C1 As1 127.6(4) . . ?
C3 C2 C1 119.7(6) . . ?
C3 C2 S1 115.9(5) . . ?
C1 C2 S1 124.3(4) . . ?
C4 C3 C2 121.1(7) . . ?
C4 C3 H3A 119.4 . . ?
C2 C3 H3A 119.4 . . ?
C3 C4 C5 120.1(7) . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C4 C5 C6 119.1(6) . . ?
C4 C5 H5A 120.4 . . ?
C6 C5 H5A 120.4 . . ?
C1 C6 C5 121.1(7) . . ?
C1 C6 H6A 119.5 . . ?
C5 C6 H6A 119.5 . . ?
N1 C7 C8 122.1(8) . . ?
N1 C7 H7A 118.9 . . ?
C8 C7 H7A 118.9 . . ?
C7 C8 C9 118.4(8) . . ?
C7 C8 H8A 120.8 . . ?
C9 C8 H8A 120.8 . . ?
C10 C9 C8 119.4(8) . . ?
C10 C9 H9A 120.3 . . ?
C8 C9 H9A 120.3 . . ?
C9 C10 C11 121.0(8) . . ?
C9 C10 H10A 119.5 . . ?
C11 C10 H10A 119.5 . . ?
N1 C11 C10 120.0(6) . . ?
N1 C11 C12 116.5(5) . . ?
C10 C11 C12 123.4(6) . . ?
N2 C12 C13 120.8(6) . . ?
N2 C12 C11 115.3(4) . . ?
C13 C12 C11 123.8(6) . . ?
C14 C13 C12 119.7(7) . . ?
C14 C13 H13A 120.2 . . ?
C12 C13 H13A 120.2 . . ?
C15 C14 C13 119.9(6) . . ?
C15 C14 H14A 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C14 C15 C16 118.7(7) . . ?
C14 C15 H15A 120.6 . . ?
C16 C15 H15A 120.6 . . ?
N2 C16 C15 122.3(7) . . ?
N2 C16 H16A 118.9 . . ?
C15 C16 H16A 118.9 . . ?
As1 O1 Mn1 131.76(19) . . ?
As1 O2 O3 100.88(17) . 2_655 ?
As1 O2 H2A 109.5 . . ?
O3 O2 H2A 8.6 2_655 . ?
As1 O3 Mn1 130.9(2) . 2_645 ?
S1 O5 O2W 141.9(6) . . ?
S1 O6 Mn1 139.5(3) . 2_645 ?
Mn1 O1W O2W 134.9(3) . 2_645 ?
Mn1 O1W H1WA 109.0 . . ?
O2W O1W H1WA 99.8 2_645 . ?
Mn1 O1W H1WB 109.5 . . ?
O2W O1W H1WB 26.1 2_645 . ?
H1WA O1W H1WB 109.5 . . ?
O5 O2W O3W' 103.8(6) . . ?
O5 O2W H2WA 108.9 . . ?
O3W' O2W H2WA 70.2 . . ?
O5 O2W H2WB 108.7 . . ?
O3W' O2W H2WB 44.0 . . ?
H2WA O2W H2WB 109.4 . . ?
O3W' O3W O3W' 76.1(15) . 3_575 ?
O3W O3W' O2W 53.2(11) . . ?
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 O1 2.099(4) . ?
Mn1 O3 2.109(3) 2_655 ?
Mn1 N2 2.234(4) . ?
Mn1 O1W 2.247(4) . ?
Mn1 O6 2.247(4) 2_655 ?
Mn1 N1 2.265(5) . ?
As1 O1 1.658(3) . ?
As1 O3 1.671(4) . ?
As1 O2 1.728(4) . ?
As1 C1 1.925(6) . ?
S1 O5 1.421(7) . ?
S1 O6 1.443(4) . ?
S1 O4 1.461(7) . ?
S1 C2 1.769(6) . ?
N1 C11 1.347(7) . ?
N1 C7 1.350(8) . ?
N2 C16 1.343(7) . ?
N2 C12 1.356(7) . ?
C1 C6 1.384(8) . ?
C1 C2 1.404(8) . ?
C2 C3 1.377(8) . ?
C3 C4 1.373(10) . ?
C3 H3A 0.9300 . ?
C4 C5 1.387(11) . ?
C4 H4A 0.9300 . ?
C5 C6 1.394(10) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C8 1.370(11) . ?
C7 H7A 0.9300 . ?
C8 C9 1.384(13) . ?
C8 H8A 0.9300 . ?
C9 C10 1.342(12) . ?
C9 H9A 0.9300 . ?
C10 C11 1.380(9) . ?
C10 H10A 0.9300 . ?
C11 C12 1.475(8) . ?
C12 C13 1.388(7) . ?
C13 C14 1.365(10) . ?
C13 H13A 0.9300 . ?
C14 C15 1.361(10) . ?
C14 H14A 0.9300 . ?
C15 C16 1.386(8) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
O2 O3 2.573(5) 2_655 ?
O2 H2A 0.8200 . ?
O3 Mn1 2.109(3) 2_645 ?
O5 O2W 2.514(14) . ?
O6 Mn1 2.247(4) 2_645 ?
O1W O2W 2.818(12) 2_645 ?
O1W H1WA 0.8501 . ?
O1W H1WB 0.8497 . ?
O2W O3W' 2.75(2) . ?
O2W H2WA 0.8499 . ?
O2W H2WB 0.8502 . ?
O3W O3W' 1.34(2) . ?
O3W O3W' 2.70(3) 3_575 ?
