#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:20:24 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179573 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/38/4503814.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_4503814
loop_
_publ_author_name
'Kou, Hui-Zhong'
'Wang, Yi-Tong'
'Luo, Wang-Xi'
'Xie, Qi-Wei'
'Tao, Jun'
'Cui, Ai-Li'
'Shen, De-Zhong'
_publ_section_title
;
 One-Dimensional Mn(III) Coordination Polymer Exhibiting Ferromagnetic
 Coupling
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3908
_journal_paper_doi               10.1021/cg800560x
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C17 H17 Mn N2 O5'
_chemical_formula_weight         384.27
_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                 97.26(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.550(2)
_cell_length_b                   8.5260(17)
_cell_length_c                   18.152(4)
_cell_measurement_reflns_used    3702
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.08
_cell_volume                     1619.7(6)
_computing_cell_refinement       'crystalstructure 3.6.0 (Rigaku, 2004)'
_computing_data_collection       'crystalstructure 3.6.0 (Rigaku, 2004)'
_computing_data_reduction        'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material  'XP (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.77
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       'ω 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  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0164
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15422
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    0.847
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'red brown'
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombus
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         3702
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0256
_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)+(0.0410P)²+0.4000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0729
_reflns_number_gt                3401
_reflns_number_total             3702
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg800560x_si_002.cif
_cod_data_source_block           2
_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)/c
_cod_database_code               4503814
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 0.074926(17) -0.01974(2) -0.123061(10) 0.02473(8) Uani 1 1 d .
O2 O -0.09997(9) -0.02057(11) -0.11256(5) 0.0315(2) Uani 1 1 d .
N1 N 0.26012(11) 0.00808(13) -0.13123(6) 0.0280(2) Uani 1 1 d .
O1 O 0.11326(9) -0.18091(11) -0.05196(5) 0.0321(2) Uani 1 1 d .
N2 N 0.05499(11) 0.15531(13) -0.19131(6) 0.0291(2) Uani 1 1 d .
O1W O 0.11477(12) 0.16124(14) -0.02560(6) 0.0380(2) Uani 1 1 d .
C11 C 0.34350(13) -0.17144(16) -0.03345(7) 0.0323(3) Uani 1 1 d .
C6 C -0.17257(13) 0.11951(15) -0.22612(7) 0.0277(3) Uani 1 1 d .
C15 C 0.22320(15) -0.33967(17) 0.04046(8) 0.0365(3) Uani 1 1 d .
C7 C -0.04971(13) 0.20089(15) -0.23421(7) 0.0279(3) Uani 1 1 d .
C1 C -0.19154(13) 0.01810(15) -0.16698(7) 0.0274(3) Uani 1 1 d .
C16 C 0.22409(13) -0.22600(15) -0.01727(7) 0.0298(3) Uani 1 1 d .
C2 C -0.31230(14) -0.04982(19) -0.16600(8) 0.0375(3) Uani 1 1 d .
H2A H -0.3264 -0.1146 -0.1266 0.045 Uiso 1 1 calc R
C10 C 0.35409(13) -0.05588(17) -0.08999(7) 0.0309(3) Uani 1 1 d .
H10A H 0.4360 -0.0247 -0.0974 0.037 Uiso 1 1 calc R
C4 C -0.39257(15) 0.07648(19) -0.28030(9) 0.0439(4) Uani 1 1 d .
H4A H -0.4589 0.0961 -0.3180 0.053 Uiso 1 1 calc R
C5 C -0.27484(15) 0.14571(17) -0.28141(8) 0.0382(3) Uani 1 1 d .
H5A H -0.2631 0.2125 -0.3205 0.046 Uiso 1 1 calc R
C14 C 0.33600(18) -0.3957(2) 0.07707(9) 0.0509(4) Uani 1 1 d .
H14A H 0.3340 -0.4695 0.1147 0.061 Uiso 1 1 calc R
C3 C -0.41069(15) -0.02284(19) -0.22211(10) 0.0424(4) Uani 1 1 d .
H3A H -0.4894 -0.0714 -0.2209 0.051 Uiso 1 1 calc R
C9 C 0.28166(14) 0.12045(19) -0.18980(8) 0.0383(3) Uani 1 1 d .
H9A H 0.2816 0.0665 -0.2369 0.046 Uiso 1 1 calc R
H9B H 0.3636 0.1720 -0.1776 0.046 Uiso 1 1 calc R
C12 C 0.45783(16) -0.2334(2) 0.00481(9) 0.0442(4) Uani 1 1 d .
H12A H 0.5364 -0.1986 -0.0069 0.053 Uiso 1 1 calc R
C8 C 0.17512(14) 0.23959(18) -0.19519(10) 0.0421(4) Uani 1 1 d .
H8A H 0.1901 0.3142 -0.1547 0.051 Uiso 1 1 calc R
H8B H 0.1711 0.2965 -0.2417 0.051 Uiso 1 1 calc R
C13 C 0.45354(17) -0.3437(2) 0.05876(10) 0.0552(5) Uani 1 1 d .
H13A H 0.5290 -0.3845 0.0834 0.066 Uiso 1 1 calc R
O3 O 0.10324(11) -0.38329(13) 0.05316(6) 0.0451(3) Uani 1 1 d .
C17 C 0.0909(2) -0.50494(19) 0.10598(10) 0.0525(5) Uani 1 1 d .
H17A H 0.0020 -0.5239 0.1090 0.079 Uiso 1 1 calc R
H17B H 0.1325 -0.4734 0.1538 0.079 Uiso 1 1 calc R
H17C H 0.1298 -0.5992 0.0906 0.079 Uiso 1 1 calc R
O4 O -0.04983(11) 0.31028(13) -0.28083(6) 0.0421(3) Uani 1 1 d .
H1A H 0.120(2) 0.119(3) 0.0139(12) 0.058(6) Uiso 1 1 d .
H1B H 0.056(2) 0.224(3) -0.0284(13) 0.066(7) 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 Mn1 O1 93.21(5) . .
O2 Mn1 N2 92.25(5) . .
O1 Mn1 N2 173.29(4) . .
O2 Mn1 N1 173.21(5) . .
O1 Mn1 N1 90.58(5) . .
N2 Mn1 N1 83.61(5) . .
O2 Mn1 O4 93.17(5) . 2_544
O1 Mn1 O4 93.15(5) . 2_544
N2 Mn1 O4 90.44(5) . 2_544
N1 Mn1 O4 92.25(5) . 2_544
O2 Mn1 O1W 90.61(5) . .
O1 Mn1 O1W 87.76(5) . .
N2 Mn1 O1W 88.28(5) . .
N1 Mn1 O1W 83.91(5) . .
O4 Mn1 O1W 176.06(4) 2_544 .
C1 O2 Mn1 123.57(8) . .
C10 N1 C9 121.28(12) . .
C10 N1 Mn1 126.69(10) . .
C9 N1 Mn1 111.97(9) . .
C16 O1 Mn1 129.76(9) . .
C7 N2 C8 119.26(11) . .
C7 N2 Mn1 128.11(9) . .
C8 N2 Mn1 112.60(9) . .
Mn1 O1W H1A 111.7(15) . .
Mn1 O1W H1B 108.7(16) . .
H1A O1W H1B 108(2) . .
C16 C11 C12 120.24(13) . .
C16 C11 C10 121.85(12) . .
C12 C11 C10 117.89(14) . .
C5 C6 C1 118.28(13) . .
C5 C6 C7 117.16(12) . .
C1 C6 C7 124.56(12) . .
O3 C15 C14 126.02(14) . .
O3 C15 C16 113.62(12) . .
C14 C15 C16 120.36(15) . .
O4 C7 N2 122.78(13) . .
O4 C7 C6 118.88(12) . .
N2 C7 C6 118.33(11) . .
O2 C1 C2 117.59(12) . .
O2 C1 C6 123.76(12) . .
C2 C1 C6 118.62(13) . .
O1 C16 C11 124.68(12) . .
O1 C16 C15 117.53(13) . .
C11 C16 C15 117.79(13) . .
C3 C2 C1 121.49(14) . .
C3 C2 H2A 119.3 . .
C1 C2 H2A 119.3 . .
N1 C10 C11 125.64(13) . .
N1 C10 H10A 117.2 . .
C11 C10 H10A 117.2 . .
C5 C4 C3 118.98(14) . .
C5 C4 H4A 120.5 . .
C3 C4 H4A 120.5 . .
C4 C5 C6 122.51(14) . .
C4 C5 H5A 118.7 . .
C6 C5 H5A 118.7 . .
C15 C14 C13 121.05(15) . .
C15 C14 H14A 119.5 . .
C13 C14 H14A 119.5 . .
C2 C3 C4 120.11(15) . .
C2 C3 H3A 119.9 . .
C4 C3 H3A 119.9 . .
N1 C9 C8 107.67(12) . .
N1 C9 H9A 110.2 . .
C8 C9 H9A 110.2 . .
N1 C9 H9B 110.2 . .
C8 C9 H9B 110.2 . .
H9A C9 H9B 108.5 . .
C13 C12 C11 120.42(16) . .
C13 C12 H12A 119.8 . .
C11 C12 H12A 119.8 . .
N2 C8 C9 107.95(12) . .
N2 C8 H8A 110.1 . .
C9 C8 H8A 110.1 . .
N2 C8 H8B 110.1 . .
C9 C8 H8B 110.1 . .
H8A C8 H8B 108.4 . .
C12 C13 C14 120.09(15) . .
C12 C13 H13A 120.0 . .
C14 C13 H13A 120.0 . .
C15 O3 C17 118.40(13) . .
O3 C17 H17A 109.5 . .
O3 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
O3 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C7 O4 Mn1 169.99(10) . 2_554
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O2 1.8788(10) .
Mn1 O1 1.8935(10) .
Mn1 N2 1.9340(11) .
Mn1 N1 1.9922(12) .
Mn1 O4 2.2577(10) 2_544
Mn1 O1W 2.3451(11) .
O2 C1 1.3329(17) .
N1 C10 1.2857(18) .
N1 C9 1.4700(17) .
O1 C16 1.3136(16) .
N2 C7 1.3268(17) .
N2 C8 1.4664(18) .
O1W H1A 0.80(2) .
O1W H1B 0.82(2) .
C11 C16 1.408(2) .
C11 C12 1.416(2) .
C11 C10 1.437(2) .
C6 C5 1.3956(19) .
C6 C1 1.4122(18) .
C6 C7 1.4937(19) .
C15 O3 1.3663(19) .
C15 C14 1.374(2) .
C15 C16 1.4282(19) .
C7 O4 1.2592(16) .
C1 C2 1.402(2) .
C2 C3 1.379(2) .
C2 H2A 0.9300 .
C10 H10A 0.9300 .
C4 C5 1.378(2) .
C4 C3 1.386(2) .
C4 H4A 0.9300 .
C5 H5A 0.9300 .
C14 C13 1.396(3) .
C14 H14A 0.9300 .
C3 H3A 0.9300 .
C9 C8 1.509(2) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C12 C13 1.363(2) .
C12 H12A 0.9300 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C13 H13A 0.9300 .
O3 C17 1.4296(17) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
O4 Mn1 2.2577(10) 2_554
