#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:12:01 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179561 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/30/4503039.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_4503039
loop_
_publ_author_name
'Lu, Wen-Guan'
'Gu, Jin-Zhong'
'Jiang, Long'
'Tan, Min-Yu'
'Lu, Tong-Bu'
_publ_section_title
;
 Achiral and Chiral Coordination Polymers Containing Helical Chains: The
 Chirality Transfer Between Helical Chains
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              192
_journal_paper_doi               10.1021/cg060778h
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C7 H9 Mn N3 O5'
_chemical_formula_weight         270.11
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 107.328(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4597(17)
_cell_length_b                   6.8693(10)
_cell_length_c                   12.1575(18)
_cell_measurement_reflns_used    2281
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.03
_cell_measurement_theta_min      2.91
_cell_volume                     913.6(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5365
_diffrn_reflns_theta_full        27.05
_diffrn_reflns_theta_max         27.05
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.457
_exptl_absorpt_correction_T_max  0.8680
_exptl_absorpt_correction_T_min  0.6372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.964
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         1985
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0307P)²+0.5092P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0734
_reflns_number_gt                1537
_reflns_number_total             1985
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060778h-file003.cif
_cod_data_source_block           051106dm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4503039
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
C1 C 0.2767(2) -0.2152(3) 0.2509(2) 0.0183(5) Uani 1 1 d .
C2 C 0.1701(2) -0.2163(3) 0.1444(2) 0.0170(5) Uani 1 1 d .
C3 C -0.0192(2) -0.2723(4) 0.0548(2) 0.0217(6) Uani 1 1 d .
H3 H -0.1018 -0.3018 0.0390 0.026 Uiso 1 1 calc R
C4 C 0.1559(2) -0.1923(4) 0.0286(2) 0.0168(5) Uani 1 1 d .
C5 C 0.2399(2) -0.1369(3) -0.0393(2) 0.0180(5) Uani 1 1 d .
C6 C 0.3871(2) 0.3978(4) -0.0441(2) 0.0235(5) Uani 1 1 d .
H6A H 0.3305 0.4774 -0.0182 0.028 Uiso 1 1 calc R
H6B H 0.3413 0.2912 -0.0892 0.028 Uiso 1 1 calc R
C7 C 0.5572(2) 0.4795(4) 0.1205(2) 0.0244(6) Uani 1 1 d .
H7A H 0.6225 0.4263 0.1837 0.029 Uiso 1 1 calc R
H7B H 0.5076 0.5626 0.1531 0.029 Uiso 1 1 calc R
Mn1 Mn 0.42126(3) 0.10113(6) 0.16840(3) 0.01693(12) Uani 1 1 d .
N1 N 0.05865(18) -0.2666(3) 0.15916(17) 0.0208(5) Uani 1 1 d .
N2 N 0.03516(18) -0.2302(3) -0.02562(17) 0.0208(5) Uani 1 1 d .
H2A H 0.0003 -0.2275 -0.0988 0.025 Uiso 1 1 calc R
N3 N 0.48078(18) 0.3179(3) 0.05736(17) 0.0202(5) Uani 1 1 d .
H3A H 0.5317 0.2493 0.0270 0.024 Uiso 1 1 calc R
O1 O 0.38187(15) -0.1713(3) 0.24603(14) 0.0226(4) Uani 1 1 d .
O2 O 0.25452(16) -0.2657(3) 0.34181(14) 0.0265(4) Uani 1 1 d .
O3 O 0.33996(15) -0.0565(3) 0.01148(14) 0.0225(4) Uani 1 1 d .
O4 O 0.20585(16) -0.1752(3) -0.14463(14) 0.0259(4) Uani 1 1 d .
O5 O 0.61205(16) 0.0076(3) 0.23087(17) 0.0312(5) Uani 1 1 d .
H5B H 0.6509 0.0579 0.1915 0.047 Uiso 1 1 calc R
H5A H 0.635(3) -0.098(5) 0.267(3) 0.047(10) Uiso 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'
Mn Mn 0.3368 0.7283 '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
O2 C1 O1 123.7(2) . .
O2 C1 C2 115.8(2) . .
O1 C1 C2 120.5(2) . .
C4 C2 N1 109.3(2) . .
C4 C2 C1 134.6(2) . .
N1 C2 C1 115.9(2) . .
N1 C3 N2 111.6(2) . .
N1 C3 H3 124.2 . .
N2 C3 H3 124.2 . .
N2 C4 C2 105.3(2) . .
N2 C4 C5 120.5(2) . .
C2 C4 C5 134.2(2) . .
O4 C5 O3 123.8(2) . .
O4 C5 C4 117.2(2) . .
O3 C5 C4 119.0(2) . .
N3 C6 C7 112.4(2) . 3_665
N3 C6 H6A 109.1 . .
C7 C6 H6A 109.1 3_665 .
N3 C6 H6B 109.1 . .
C7 C6 H6B 109.1 3_665 .
H6A C6 H6B 107.9 . .
N3 C7 C6 112.9(2) . 3_665
N3 C7 H7A 109.0 . .
C6 C7 H7A 109.0 3_665 .
N3 C7 H7B 109.0 . .
C6 C7 H7B 109.0 3_665 .
H7A C7 H7B 107.8 . .
O3 Mn1 O2 90.69(6) . 2
O3 Mn1 O5 106.53(8) . .
O2 Mn1 O5 162.48(7) 2 .
O3 Mn1 O1 82.09(7) . .
O2 Mn1 O1 94.42(7) 2 .
O5 Mn1 O1 84.99(7) . .
O3 Mn1 N1 159.13(7) . 2
O2 Mn1 N1 73.62(7) 2 2
O5 Mn1 N1 88.89(8) . 2
O1 Mn1 N1 85.43(7) . 2
O3 Mn1 N3 85.95(7) . .
O2 Mn1 N3 97.37(7) 2 .
O5 Mn1 N3 87.27(7) . .
O1 Mn1 N3 163.29(7) . .
N1 Mn1 N3 109.24(8) 2 .
C3 N1 C2 105.6(2) . .
C3 N1 Mn1 138.03(17) . 2_545
C2 N1 Mn1 112.46(15) . 2_545
C3 N2 C4 108.25(19) . .
C3 N2 H2A 125.9 . .
C4 N2 H2A 125.9 . .
C6 N3 C7 108.9(2) . .
C6 N3 Mn1 118.19(15) . .
C7 N3 Mn1 115.10(15) . .
C6 N3 H3A 104.3 . .
C7 N3 H3A 104.3 . .
Mn1 N3 H3A 104.3 . .
C1 O1 Mn1 122.96(15) . .
C1 O2 Mn1 119.47(15) . 2_545
C5 O3 Mn1 138.43(15) . .
Mn1 O5 H5B 109.5 . .
Mn1 O5 H5A 123(2) . .
H5B O5 H5A 122.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.254(3) .
C1 O1 1.260(3) .
C1 C2 1.493(3) .
C2 C4 1.378(3) .
C2 N1 1.385(3) .
C3 N1 1.316(3) .
C3 N2 1.338(3) .
C3 H3 0.9300 .
C4 N2 1.369(3) .
C4 C5 1.492(3) .
C5 O4 1.250(3) .
C5 O3 1.257(3) .
C6 N3 1.479(3) .
C6 C7 1.527(3) 3_665
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 N3 1.479(3) .
C7 C6 1.527(3) 3_665
C7 H7A 0.9700 .
C7 H7B 0.9700 .
Mn1 O3 2.1496(17) .
Mn1 O2 2.1821(18) 2
Mn1 O5 2.1866(19) .
Mn1 O1 2.2026(18) .
Mn1 N1 2.233(2) 2
Mn1 N3 2.248(2) .
N1 Mn1 2.233(2) 2_545
N2 H2A 0.8600 .
N3 H3A 0.9100 .
O2 Mn1 2.1821(18) 2_545
O5 H5B 0.8200 .
O5 H5A 0.85(3) .
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
O5 H5A O4 0.85(3) 1.93(3) 2.773(3) 173(3) 4_656
N2 H2A O1 0.86 2.09 2.889(3) 154.7 4
O5 H5B O3 0.82 2.50 3.172(3) 139.7 3_655
O5 H5B O4 0.82 2.06 2.843(3) 160.6 3_655
N3 H3A O3 0.91 2.13 3.028(3) 168.1 3_655
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O2 C1 C2 C4 -172.0(3) . .
O1 C1 C2 C4 5.9(4) . .
O2 C1 C2 N1 2.1(3) . .
O1 C1 C2 N1 180.0(2) . .
N1 C2 C4 N2 -0.5(3) . .
C1 C2 C4 N2 173.9(3) . .
N1 C2 C4 C5 179.0(3) . .
C1 C2 C4 C5 -6.7(5) . .
N2 C4 C5 O4 -18.2(3) . .
C2 C4 C5 O4 162.5(3) . .
N2 C4 C5 O3 162.2(2) . .
C2 C4 C5 O3 -17.1(4) . .
N2 C3 N1 C2 0.4(3) . .
N2 C3 N1 Mn1 -154.2(2) . 2_545
C4 C2 N1 C3 0.0(3) . .
C1 C2 N1 C3 -175.5(2) . .
C4 C2 N1 Mn1 161.97(16) . 2_545
C1 C2 N1 Mn1 -13.6(3) . 2_545
N1 C3 N2 C4 -0.7(3) . .
C2 C4 N2 C3 0.7(3) . .
C5 C4 N2 C3 -178.8(2) . .
C7 C6 N3 C7 54.1(3) 3_665 .
C7 C6 N3 Mn1 -172.04(17) 3_665 .
C6 C7 N3 C6 -54.4(3) 3_665 .
C6 C7 N3 Mn1 170.20(16) 3_665 .
O3 Mn1 N3 C6 52.50(18) . .
O2 Mn1 N3 C6 -37.67(18) 2 .
O5 Mn1 N3 C6 159.29(18) . .
O1 Mn1 N3 C6 96.8(3) . .
N1 Mn1 N3 C6 -112.84(18) 2 .
O3 Mn1 N3 C7 -176.38(18) . .
O2 Mn1 N3 C7 93.45(17) 2 .
O5 Mn1 N3 C7 -69.59(18) . .
O1 Mn1 N3 C7 -132.0(2) . .
N1 Mn1 N3 C7 18.28(19) 2 .
O2 C1 O1 Mn1 -128.2(2) . .
C2 C1 O1 Mn1 54.1(3) . .
O3 Mn1 O1 C1 -78.10(19) . .
O2 Mn1 O1 C1 11.98(19) 2 .
O5 Mn1 O1 C1 174.42(19) . .
N1 Mn1 O1 C1 85.13(19) 2 .
N3 Mn1 O1 C1 -122.8(3) . .
O1 C1 O2 Mn1 -166.35(19) . 2_545
C2 C1 O2 Mn1 11.5(3) . 2_545
O4 C5 O3 Mn1 160.33(18) . .
C4 C5 O3 Mn1 -20.1(4) . .
O2 Mn1 O3 C5 -34.9(2) 2 .
O5 Mn1 O3 C5 141.9(2) . .
O1 Mn1 O3 C5 59.5(2) . .
N1 Mn1 O3 C5 5.7(4) 2 .
N3 Mn1 O3 C5 -132.2(2) . .
