#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:43:04 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180401 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/70/7207035.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_7207035
loop_
_publ_author_name
'Gong, Yun'
'Li, JingHua'
'Wu, Tao'
'Qin, JianBo'
'Cao, Rong'
'Li, Jian'
_publ_section_title
;
 Organic molecules induced crystal transformation from a two dimensional
 coordination polymer to chain-like structures
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              663
_journal_paper_doi               10.1039/c1ce05846k
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C11 H13 Mn O8'
_chemical_formula_weight         328.12
_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                 97.228(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4984(3)
_cell_length_b                   7.7273(2)
_cell_length_c                   15.4282(4)
_cell_measurement_reflns_used    3320
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7473
_cell_measurement_theta_min      2.4950
_cell_volume                     1241.66(6)
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford XCalibur Eos'
_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  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5287
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    1.099
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lamellar
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2192
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0353
_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)+(0.0655P)²+0.0546P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1072
_reflns_number_gt                1786
_reflns_number_total             2192
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05846k.txt
_cod_data_source_block           1205
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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      P21/n
_cod_database_code               7207035
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
Mn1 Mn -0.12163(4) 0.20188(5) 0.30526(3) 0.02062(18) Uani 1 1 d .
O3 O -0.0955(2) -0.2808(3) 0.44061(14) 0.0268(5) Uani 1 1 d .
O2 O -0.1136(2) -0.0049(3) 0.40310(15) 0.0283(5) Uani 1 1 d .
O1 O 0.08608(19) 0.1096(3) 0.30111(14) 0.0232(5) Uani 1 1 d .
O5 O -0.16561(19) -0.0030(3) 0.21185(14) 0.0258(5) Uani 1 1 d .
O7 O -0.0909(2) 0.3806(3) 0.20062(14) 0.0296(5) Uani 1 1 d .
O8 O 0.6591(2) 0.7756(3) 0.47597(17) 0.0401(6) Uani 1 1 d .
H8 H 0.7291 0.7418 0.4644 0.060 Uiso 1 1 calc R
O6 O -0.0463(3) 0.3843(3) 0.40319(16) 0.0419(6) Uani 1 1 d .
C7 C -0.0593(3) -0.1491(4) 0.4021(2) 0.0211(7) Uani 1 1 d .
C6 C 0.2442(3) -0.0465(4) 0.2479(2) 0.0328(8) Uani 1 1 d .
H6 H 0.3013 -0.0687 0.2079 0.039 Uiso 1 1 calc R
C1 C 0.0588(3) -0.1667(4) 0.3534(2) 0.0227(7) Uani 1 1 d .
H1 H 0.1071 -0.2713 0.3727 0.027 Uiso 1 1 calc R
C3 C 0.1051(3) -0.0029(4) 0.2280(2) 0.0247(7) Uani 1 1 d .
H3 H 0.0791 0.0461 0.1698 0.030 Uiso 1 1 calc R
C10 C 0.5831(3) 0.6352(5) 0.4894(2) 0.0301(8) Uani 1 1 d .
C4 C 0.1462(3) -0.0051(4) 0.3684(2) 0.0262(7) Uani 1 1 d .
H4 H 0.1556 0.0420 0.4279 0.031 Uiso 1 1 calc R
C9 C 0.4602(3) 0.6685(5) 0.5064(2) 0.0326(8) Uani 1 1 d .
H9 H 0.4330 0.7822 0.5113 0.039 Uiso 1 1 calc R
C11 C 0.6229(3) 0.4652(5) 0.4836(2) 0.0323(8) Uani 1 1 d .
H11 H 0.7063 0.4414 0.4730 0.039 Uiso 1 1 calc R
C5 C 0.2696(3) -0.0473(4) 0.3335(2) 0.0342(8) Uani 1 1 d .
H5 H 0.3486 -0.0696 0.3661 0.041 Uiso 1 1 calc R
O4 O -0.17467(19) -0.2867(3) 0.19860(15) 0.0255(5) Uani 1 1 d .
C8 C -0.1144(3) -0.1491(4) 0.21794(19) 0.0208(7) Uani 1 1 d .
C2 C 0.0285(3) -0.1649(4) 0.2511(2) 0.0218(7) Uani 1 1 d .
H2 H 0.0638 -0.2688 0.2267 0.026 Uiso 1 1 calc R
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'
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
O4 Mn1 O6 105.79(9) 2_455 .
O4 Mn1 O5 83.22(8) 2_455 .
O6 Mn1 O5 170.07(9) . .
O4 Mn1 O7 101.20(8) 2_455 .
O6 Mn1 O7 91.71(9) . .
O5 Mn1 O7 90.54(8) . .
O4 Mn1 O2 90.06(8) 2_455 .
O6 Mn1 O2 90.86(9) . .
O5 Mn1 O2 84.90(9) . .
O7 Mn1 O2 167.29(8) . .
O4 Mn1 O1 164.01(7) 2_455 .
O6 Mn1 O1 87.50(9) . .
O5 Mn1 O1 82.96(7) . .
O7 Mn1 O1 86.95(7) . .
O2 Mn1 O1 80.72(7) . .
C7 O2 Mn1 128.2(2) . .
C4 O1 C3 95.8(2) . .
C4 O1 Mn1 119.90(17) . .
C3 O1 Mn1 115.37(17) . .
C8 O5 Mn1 124.1(2) . .
C10 O8 H8 109.5 . .
O2 C7 O3 123.2(3) . .
O2 C7 C1 118.8(3) . .
O3 C7 C1 118.0(3) . .
C5 C6 C3 106.1(3) . .
C5 C6 H6 126.9 . .
C3 C6 H6 126.9 . .
C7 C1 C4 110.8(3) . .
C7 C1 C2 114.7(2) . .
C4 C1 C2 100.6(2) . .
C7 C1 H1 110.1 . .
C4 C1 H1 110.1 . .
C2 C1 H1 110.1 . .
O1 C3 C6 101.6(3) . .
O1 C3 C2 100.2(2) . .
C6 C3 C2 107.0(3) . .
O1 C3 H3 115.4 . .
C6 C3 H3 115.4 . .
C2 C3 H3 115.4 . .
C9 C10 O8 117.2(3) . .
C9 C10 C11 119.2(3) . .
O8 C10 C11 123.6(3) . .
O1 C4 C5 101.2(3) . .
O1 C4 C1 100.9(2) . .
C5 C4 C1 107.1(3) . .
O1 C4 H4 115.3 . .
C5 C4 H4 115.3 . .
C1 C4 H4 115.3 . .
C11 C9 C10 120.4(3) 3_666 .
C11 C9 H9 119.8 3_666 .
C10 C9 H9 119.8 . .
C9 C11 C10 120.4(3) 3_666 .
C9 C11 H11 119.8 3_666 .
C10 C11 H11 119.8 . .
C6 C5 C4 106.5(3) . .
C6 C5 H5 126.7 . .
C4 C5 H5 126.7 . .
C8 O4 Mn1 121.06(18) . 2_445
O5 C8 O4 123.3(3) . .
O5 C8 C2 119.5(3) . .
O4 C8 C2 117.2(3) . .
C8 C2 C3 112.0(2) . .
C8 C2 C1 113.8(2) . .
C3 C2 C1 101.1(2) . .
C8 C2 H2 109.9 . .
C3 C2 H2 109.9 . .
C1 C2 H2 109.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O4 2.134(2) 2_455
Mn1 O6 2.143(2) .
Mn1 O5 2.152(2) .
Mn1 O7 2.179(2) .
Mn1 O2 2.193(2) .
Mn1 O1 2.303(2) .
O3 C7 1.261(4) .
O2 C7 1.252(4) .
O1 C4 1.449(4) .
O1 C3 1.458(4) .
O5 C8 1.249(3) .
O8 C10 1.377(4) .
O8 H8 0.8200 .
C7 C1 1.534(4) .
C6 C5 1.314(5) .
C6 C3 1.493(4) .
C6 H6 0.9300 .
C1 C4 1.550(4) .
C1 C2 1.571(5) .
C1 H1 0.9800 .
C3 C2 1.553(4) .
C3 H3 0.9800 .
C10 C9 1.374(5) .
C10 C11 1.385(5) .
C4 C5 1.500(4) .
C4 H4 0.9800 .
C9 C11 1.372(5) 3_666
C9 H9 0.9300 .
C11 C9 1.372(5) 3_666
C11 H11 0.9300 .
C5 H5 0.9300 .
O4 C8 1.253(3) .
O4 Mn1 2.134(2) 2_445
C8 C2 1.528(4) .
C2 H2 0.9800 .
