# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Zhen-Gang Sun'
_publ_contact_author_address     
;
Faculty of Chemistry and Chemical Engineering
Liaoning Normal University
Faculty of Chemistry and Chemical E
Dalian
116029
CHINA
;

_publ_contact_author_email       SZG188@163.COM

_publ_section_title              
;
Hydrothermal syntheses, crystal structure and surface
photovoltage properties of a heterochiral manganese phosphonate with
double helical channels
;
loop_
_publ_author_name
'Zhen-Gang Sun.'
'Hui Chen.'
'Da-Peng Dong.'
'Zhengbo Han.'
'Lei Meng.'
;
Lin Xu
;
'Jing Zhang.'
'Yan Zhao.'
'Yanyu Zhu.'

# Attachment 'szg24.cif'

data_szg24
_database_code_depnum_ccdc_archive 'CCDC 627195'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C5 H10 Mn2 N O12 P2'
_chemical_formula_weight         447.96

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'
P P 0.1023 0.0942 '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'
_chemical_absolute_configuration rm

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   P4(2)

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z+1/2'
'y, -x, z+1/2'

_cell_length_a                   14.791(4)
_cell_length_b                   14.791(4)
_cell_length_c                   5.696(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1246.1(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    1879
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      26.11

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             892
_exptl_absorpt_coefficient_mu    2.354
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.4132
_exptl_absorpt_correction_T_max  0.9180
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Smart Apex II CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            8041
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         1.95
_diffrn_reflns_theta_max         28.21
_reflns_number_total             2365
_reflns_number_gt                1998
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0361P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_number_reflns         2365
_refine_ls_number_parameters     199
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0787
_refine_ls_wR_factor_gt          0.0738
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.70780(5) 0.66095(5) 1.00601(14) 0.01468(16) Uani 1 1 d . . .
Mn2 Mn 0.81854(5) 0.80331(5) 0.36939(14) 0.01518(17) Uani 1 1 d . . .
P1 P 0.79489(8) 0.58029(8) 0.5023(2) 0.0147(3) Uani 1 1 d . . .
P2 P 0.72660(8) 0.87524(8) 0.8677(2) 0.0134(2) Uani 1 1 d . . .
O1 O 0.8754(2) 0.5234(2) 0.4153(7) 0.0277(10) Uani 1 1 d . . .
H1A H 0.8694 0.4710 0.4598 0.042 Uiso 1 1 calc R . .
O2 O 0.8042(2) 0.6088(2) 0.7573(6) 0.0156(7) Uani 1 1 d . . .
O3 O 0.7824(2) 0.6598(2) 0.3358(6) 0.0177(8) Uani 1 1 d . . .
O4 O 0.7014(3) 0.4338(2) 0.6469(6) 0.0217(8) Uani 1 1 d . . .
H4A H 0.6945 0.4530 0.7809 0.033 Uiso 1 1 calc R . .
O5 O 0.6766(2) 0.3832(2) 0.2175(6) 0.0202(8) Uani 1 1 d . . .
O6 O 0.6755(3) 0.5207(2) 0.0676(6) 0.0225(9) Uani 1 1 d . . .
O7 O 0.7561(2) 0.7980(2) 1.0291(6) 0.0174(7) Uani 1 1 d . . .
O8 O 0.7214(2) 0.8498(2) 0.6127(6) 0.0165(8) Uani 1 1 d . . .
O9 O 0.6401(2) 0.9202(2) 0.9558(6) 0.0218(9) Uani 1 1 d . . .
H9A H 0.5963 0.8898 0.9165 0.033 Uiso 1 1 calc R . .
O10 O 0.7966(2) 1.0347(2) 0.7265(6) 0.0208(8) Uani 1 1 d . . .
H10A H 0.8061 1.0159 0.5934 0.031 Uiso 1 1 calc R . .
O11 O 0.8332(2) 0.9535(2) 1.3071(6) 0.0220(8) Uani 1 1 d . . .
O12 O 0.7984(3) 1.0870(2) 1.1558(7) 0.0213(8) Uani 1 1 d . . .
N1 N 0.3781(4) -0.0192(5) 0.4395(15) 0.082(3) Uani 1 1 d U . .
H1C H 0.3346 0.0233 0.4410 0.123 Uiso 1 1 d R . .
H1D H 0.3733 -0.0525 0.3078 0.123 Uiso 1 1 d R . .
C1 C 0.6939(3) 0.5075(3) 0.4826(10) 0.0173(11) Uani 1 1 d . . .
H1B H 0.6404 0.5435 0.5219 0.021 Uiso 1 1 calc R . .
C2 C 0.6817(3) 0.4678(3) 0.2396(9) 0.0155(10) Uani 1 1 d . . .
C3 C 0.8137(3) 0.9638(3) 0.8933(9) 0.0144(10) Uani 1 1 d . . .
H3A H 0.8730 0.9371 0.8605 0.017 Uiso 1 1 calc R . .
C4 C 0.8152(3) 1.0055(3) 1.1355(9) 0.0164(11) Uani 1 1 d . . .
C5 C 0.4580(4) 0.0200(4) 0.4402(19) 0.067(3) Uani 1 1 d . . .
H5A H 0.4577 0.0594 0.5765 0.081 Uiso 1 1 calc R . .
H5B H 0.4578 0.0597 0.3046 0.081 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mn1 0.0177(4) 0.0131(4) 0.0132(4) 0.0002(3) -0.0029(3) -0.0002(3)
Mn2 0.0181(4) 0.0148(4) 0.0127(3) -0.0007(3) -0.0023(4) 0.0001(3)
P1 0.0177(6) 0.0139(6) 0.0126(6) -0.0008(6) 0.0007(6) 0.0012(5)
P2 0.0154(6) 0.0124(6) 0.0123(6) -0.0003(6) -0.0013(6) -0.0009(4)
O1 0.026(2) 0.020(2) 0.037(3) -0.0014(17) 0.0058(17) 0.0040(16)
O2 0.0194(18) 0.0178(18) 0.0097(18) -0.0041(14) -0.0008(14) -0.0011(14)
O3 0.0263(19) 0.0115(16) 0.015(2) 0.0025(14) -0.0032(16) -0.0025(14)
O4 0.041(2) 0.0153(19) 0.0083(18) -0.0004(14) -0.0025(16) -0.0064(16)
O5 0.030(2) 0.0144(19) 0.0158(19) 0.0009(14) -0.0033(16) -0.0021(16)
O6 0.035(2) 0.0183(19) 0.014(2) 0.0030(15) -0.0057(15) -0.0031(16)
O7 0.0208(18) 0.0167(17) 0.0147(18) 0.0078(16) -0.0052(16) -0.0032(14)
O8 0.0175(18) 0.0216(19) 0.0106(18) 0.0014(15) -0.0022(14) -0.0014(14)
O9 0.0194(19) 0.0219(19) 0.024(2) -0.0047(15) 0.0022(14) -0.0008(15)
O10 0.034(2) 0.019(2) 0.0099(18) 0.0012(15) 0.0002(16) -0.0025(16)
O11 0.036(2) 0.0174(19) 0.013(2) 0.0012(14) -0.0028(15) -0.0024(16)
O12 0.037(2) 0.0105(18) 0.0168(19) -0.0008(15) -0.0024(16) -0.0022(16)
N1 0.049(4) 0.069(4) 0.129(7) -0.039(4) 0.035(4) -0.004(3)
C1 0.022(3) 0.013(2) 0.017(3) 0.000(2) 0.001(2) -0.003(2)
C2 0.013(2) 0.018(3) 0.015(3) 0.004(2) 0.000(2) -0.003(2)
C3 0.017(2) 0.015(2) 0.011(2) 0.004(2) -0.004(2) -0.0001(19)
C4 0.018(3) 0.015(3) 0.017(3) 0.003(2) 0.002(2) -0.003(2)
C5 0.031(4) 0.033(4) 0.138(9) -0.002(4) -0.033(4) 0.006(3)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O5 2.136(4) 3_655 ?
Mn1 O7 2.153(3) . ?
Mn1 O2 2.153(3) . ?
Mn1 O6 2.158(4) 1_556 ?
Mn1 O3 2.178(4) 1_556 ?
Mn1 O4 2.322(3) 3_655 ?
Mn2 O8 2.111(3) . ?
Mn2 O12 2.149(4) 3_754 ?
Mn2 O7 2.148(4) 1_554 ?
Mn2 O3 2.198(3) . ?
Mn2 O11 2.259(4) 1_554 ?
Mn2 O10 2.320(4) 3_754 ?
P1 O2 1.519(4) . ?
P1 O3 1.522(3) . ?
P1 O1 1.540(4) . ?
P1 C1 1.844(5) . ?
P2 O8 1.502(4) . ?
P2 O9 1.526(4) . ?
P2 O7 1.530(3) . ?
P2 C3 1.842(5) . ?
O1 H1A 0.8200 . ?
O3 Mn1 2.178(4) 1_554 ?
O4 C1 1.441(6) . ?
O4 Mn1 2.322(3) 4_564 ?
O4 H4A 0.8200 . ?
O5 C2 1.260(6) . ?
O5 Mn1 2.136(4) 4_564 ?
O6 C2 1.257(6) . ?
O6 Mn1 2.158(4) 1_554 ?
O7 Mn2 2.148(4) 1_556 ?
O9 H9A 0.8200 . ?
O10 C3 1.438(6) . ?
O10 Mn2 2.320(4) 4_575 ?
O10 H10A 0.8200 . ?
O11 C4 1.272(6) . ?
O11 Mn2 2.259(4) 1_556 ?
O12 C4 1.236(6) . ?
O12 Mn2 2.149(4) 4_575 ?
N1 C5 1.316(8) . ?
N1 H1C 0.9001 . ?
N1 H1D 0.9000 . ?
C1 C2 1.514(7) . ?
C1 H1B 0.9800 . ?
C3 C4 1.512(7) . ?
C3 H3A 0.9800 . ?
C5 C5 1.377(12) 2_655 ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?

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
O5 Mn1 O7 98.85(13) 3_655 . ?
O5 Mn1 O2 87.12(14) 3_655 . ?
O7 Mn1 O2 99.10(13) . . ?
O5 Mn1 O6 95.17(13) 3_655 1_556 ?
O7 Mn1 O6 165.62(14) . 1_556 ?
O2 Mn1 O6 84.76(13) . 1_556 ?
O5 Mn1 O3 169.42(13) 3_655 1_556 ?
O7 Mn1 O3 77.69(12) . 1_556 ?
O2 Mn1 O3 103.25(13) . 1_556 ?
O6 Mn1 O3 87.95(12) 1_556 1_556 ?
O5 Mn1 O4 70.72(13) 3_655 3_655 ?
O7 Mn1 O4 92.05(13) . 3_655 ?
O2 Mn1 O4 156.54(13) . 3_655 ?
O6 Mn1 O4 89.53(13) 1_556 3_655 ?
O3 Mn1 O4 99.26(13) 1_556 3_655 ?
O8 Mn2 O12 87.41(14) . 3_754 ?
O8 Mn2 O7 108.17(14) . 1_554 ?
O12 Mn2 O7 164.37(13) 3_754 1_554 ?
O8 Mn2 O3 101.90(13) . . ?
O12 Mn2 O3 101.04(13) 3_754 . ?
O7 Mn2 O3 77.38(12) 1_554 . ?
O8 Mn2 O11 81.28(13) . 1_554 ?
O12 Mn2 O11 95.19(14) 3_754 1_554 ?
O7 Mn2 O11 86.30(12) 1_554 1_554 ?
O3 Mn2 O11 163.57(13) . 1_554 ?
O8 Mn2 O10 151.73(13) . 3_754 ?
O12 Mn2 O10 69.92(13) 3_754 3_754 ?
O7 Mn2 O10 94.83(13) 1_554 3_754 ?
O3 Mn2 O10 98.95(12) . 3_754 ?
O11 Mn2 O10 84.11(13) 1_554 3_754 ?
O2 P1 O3 113.1(2) . . ?
O2 P1 O1 112.9(2) . . ?
O3 P1 O1 108.4(2) . . ?
O2 P1 C1 107.1(2) . . ?
O3 P1 C1 108.3(2) . . ?
O1 P1 C1 106.7(2) . . ?
O8 P2 O9 112.6(2) . . ?
O8 P2 O7 114.1(2) . . ?
O9 P2 O7 111.5(2) . . ?
O8 P2 C3 106.9(2) . . ?
O9 P2 C3 104.5(2) . . ?
O7 P2 C3 106.5(2) . . ?
P1 O1 H1A 109.5 . . ?
P1 O2 Mn1 132.0(2) . . ?
P1 O3 Mn1 127.24(19) . 1_554 ?
P1 O3 Mn2 131.5(2) . . ?
Mn1 O3 Mn2 100.99(13) 1_554 . ?
C1 O4 Mn1 116.0(3) . 4_564 ?
C1 O4 H4A 109.5 . . ?
Mn1 O4 H4A 127.0 4_564 . ?
C2 O5 Mn1 123.7(3) . 4_564 ?
C2 O6 Mn1 135.2(3) . 1_554 ?
P2 O7 Mn2 129.6(2) . 1_556 ?
P2 O7 Mn1 124.9(2) . . ?
Mn2 O7 Mn1 103.43(13) 1_556 . ?
P2 O8 Mn2 133.0(2) . . ?
P2 O9 H9A 109.5 . . ?
C3 O10 Mn2 116.3(3) . 4_575 ?
C3 O10 H10A 109.5 . . ?
Mn2 O10 H10A 129.4 4_575 . ?
C4 O11 Mn2 134.1(3) . 1_556 ?
C4 O12 Mn2 123.8(3) . 4_575 ?
C5 N1 H1C 109.5 . . ?
C5 N1 H1D 108.4 . . ?
H1C N1 H1D 109.5 . . ?
O4 C1 C2 108.0(4) . . ?
O4 C1 P1 109.9(3) . . ?
C2 C1 P1 112.2(4) . . ?
O4 C1 H1B 108.9 . . ?
C2 C1 H1B 108.9 . . ?
P1 C1 H1B 108.9 . . ?
O6 C2 O5 122.4(5) . . ?
O6 C2 C1 118.6(4) . . ?
O5 C2 C1 118.9(4) . . ?
O10 C3 C4 107.9(4) . . ?
O10 C3 P2 110.1(3) . . ?
C4 C3 P2 111.9(3) . . ?
O10 C3 H3A 109.0 . . ?
C4 C3 H3A 109.0 . . ?
P2 C3 H3A 109.0 . . ?
O12 C4 O11 124.1(5) . . ?
O12 C4 C3 118.7(4) . . ?
O11 C4 C3 117.2(4) . . ?
N1 C5 C5 128.3(9) . 2_655 ?
N1 C5 H5A 105.2 . . ?
C5 C5 H5A 105.2 2_655 . ?
N1 C5 H5B 105.2 . . ?
C5 C5 H5B 105.2 2_655 . ?
H5A C5 H5B 105.9 . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        28.21
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.101