#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:26:59 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179579 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/44/4504499.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_4504499
loop_
_publ_author_name
'Tang, Yun-Zhi'
'Wang, Xi-Sen'
'Zhou, Ting'
'Xiong, Ren-Gen'
_publ_section_title
;
 A Novel 2D Manganese(II) Coordination Polymer Exhibiting Ferromagnetic
 Interaction
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              11
_journal_page_last               13
_journal_paper_doi               10.1021/cg050222e
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C12 H8 Mn N2 O7'
_chemical_formula_weight         347.14
_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                 90.525(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2894(7)
_cell_length_b                   14.0230(12)
_cell_length_c                   10.3955(8)
_cell_measurement_temperature    296(2)
_cell_volume                     1208.35(17)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_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  0.0555
_diffrn_reflns_av_sigmaI/netI    0.0824
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11524
_diffrn_reflns_theta_full        33.47
_diffrn_reflns_theta_max         33.47
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    1.135
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.908
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.813
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         4462
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0625
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0702P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1492
_reflns_number_gt                3011
_reflns_number_total             4462
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050222esi20050520_043157.cif
_cod_data_source_block           1
_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               4504499
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 0.31337(5) 0.03376(3) 0.05163(4) 0.02066(12) Uani 1 1 d .
O1 O 0.1269(2) 0.14604(13) 0.0425(2) 0.0263(4) Uani 1 1 d .
O2 O 0.4220(2) 0.13799(14) 0.18381(19) 0.0261(4) Uani 1 1 d .
O1W O 0.1620(3) -0.03991(19) -0.0870(2) 0.0316(5) Uani 1 1 d .
N1 N 0.1822(3) 0.23339(16) 0.0212(2) 0.0208(4) Uani 1 1 d .
N2 N 0.3276(3) 0.16935(16) 0.2759(2) 0.0221(5) Uani 1 1 d .
C7 C 0.2387(3) 0.28676(18) 0.1224(2) 0.0183(5) Uani 1 1 d .
C10 C 0.1370(3) 0.28245(19) 0.3520(2) 0.0204(5) Uani 1 1 d .
C11 C 0.3082(3) 0.37434(19) 0.0999(2) 0.0196(5) Uani 1 1 d .
C12 C 0.2279(3) 0.24457(19) 0.2521(2) 0.0197(5) Uani 1 1 d .
C13 C 0.1501(4) 0.2428(2) 0.4746(3) 0.0268(6) Uani 1 1 d .
H13A H 0.0939 0.2690 0.5430 0.032 Uiso 1 1 calc R
C16 C 0.2479(4) 0.1637(2) 0.4933(3) 0.0291(6) Uani 1 1 d .
H16A H 0.2544 0.1350 0.5738 0.035 Uiso 1 1 calc R
C17 C 0.2503(4) 0.3550(2) -0.1247(3) 0.0300(6) Uani 1 1 d .
H17A H 0.2502 0.3787 -0.2083 0.036 Uiso 1 1 calc R
C18 C 0.3142(4) 0.4086(2) -0.0253(3) 0.0263(6) Uani 1 1 d .
H18A H 0.3611 0.4675 -0.0421 0.032 Uiso 1 1 calc R
C19 C 0.3349(4) 0.1281(2) 0.3928(3) 0.0277(6) Uani 1 1 d .
H19A H 0.3999 0.0748 0.4054 0.033 Uiso 1 1 calc R
C20 C 0.1868(3) 0.2665(2) -0.0997(3) 0.0265(6) Uani 1 1 d .
H20A H 0.1468 0.2294 -0.1670 0.032 Uiso 1 1 calc R
C14 C 0.0194(3) 0.3634(2) 0.3284(3) 0.0226(5) Uani 1 1 d .
O3 O 0.0014(2) 0.42066(14) 0.42453(18) 0.0252(4) Uani 1 1 d .
O5 O -0.0506(3) 0.36805(19) 0.2257(2) 0.0466(7) Uani 1 1 d .
C8A C 0.3844(3) 0.42917(19) 0.2118(2) 0.0219(5) Uani 1 1 d .
O4 O 0.2909(3) 0.46961(17) 0.2852(2) 0.0394(6) Uani 1 1 d .
O6 O 0.5327(3) 0.4292(2) 0.2187(2) 0.0478(7) Uani 1 1 d .
H2A H 0.109(6) 0.000(4) -0.153(5) 0.068(14) Uiso 1 1 d .
H1A H 0.102(5) -0.074(3) -0.070(4) 0.050(14) 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
O4 Mn1 O3 157.62(8) 2_545 4_665
O4 Mn1 O1W 95.31(10) 2_545 .
O3 Mn1 O1W 98.72(9) 4_665 .
O4 Mn1 O2 87.10(9) 2_545 .
O3 Mn1 O2 83.75(8) 4_665 .
O1W Mn1 O2 165.26(9) . .
O4 Mn1 O1 92.66(8) 2_545 .
O3 Mn1 O1 105.84(8) 4_665 .
O1W Mn1 O1 84.87(8) . .
O2 Mn1 O1 80.50(7) . .
O4 Mn1 O3 83.90(8) 2_545 2_545
O3 Mn1 O3 77.08(8) 4_665 2_545
O1W Mn1 O3 97.44(9) . 2_545
O2 Mn1 O3 97.27(8) . 2_545
O1 Mn1 O3 176.02(7) . 2_545
N1 O1 Mn1 114.99(15) . .
N2 O2 Mn1 115.75(15) . .
Mn1 O1W H2A 117(3) . .
Mn1 O1W H1A 124(4) . .
H2A O1W H1A 104(4) . .
O1 N1 C20 119.2(2) . .
O1 N1 C7 119.5(2) . .
C20 N1 C7 121.2(2) . .
O2 N2 C19 119.3(2) . .
O2 N2 C12 119.3(2) . .
C19 N2 C12 121.3(2) . .
N1 C7 C11 119.8(2) . .
N1 C7 C12 117.3(2) . .
C11 C7 C12 122.8(2) . .
C12 C10 C13 119.4(3) . .
C12 C10 C14 121.1(2) . .
C13 C10 C14 119.4(2) . .
C7 C11 C18 119.1(2) . .
C7 C11 C8A 119.4(2) . .
C18 C11 C8A 121.5(2) . .
N2 C12 C10 119.4(2) . .
N2 C12 C7 115.8(2) . .
C10 C12 C7 124.4(2) . .
C16 C13 C10 119.2(3) . .
C16 C13 H13A 120.4 . .
C10 C13 H13A 120.4 . .
C19 C16 C13 119.8(3) . .
C19 C16 H16A 120.1 . .
C13 C16 H16A 120.1 . .
C20 C17 C18 119.7(3) . .
C20 C17 H17A 120.1 . .
C18 C17 H17A 120.1 . .
C17 C18 C11 119.8(3) . .
C17 C18 H18A 120.1 . .
C11 C18 H18A 120.1 . .
N2 C19 C16 120.8(3) . .
N2 C19 H19A 119.6 . .
C16 C19 H19A 119.6 . .
N1 C20 C17 120.3(3) . .
N1 C20 H20A 119.9 . .
C17 C20 H20A 119.9 . .
O5 C14 O3 126.1(3) . .
O5 C14 C10 119.1(2) . .
O3 C14 C10 114.8(2) . .
C14 O3 Mn1 138.57(18) . 4_566
C14 O3 Mn1 116.50(17) . 2
Mn1 O3 Mn1 102.92(8) 4_566 2
O4 C8A O6 126.7(3) . .
O4 C8A C11 116.5(2) . .
O6 C8A C11 116.8(2) . .
C8A O4 Mn1 163.5(2) . 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O4 2.112(2) 2_545
Mn1 O3 2.1498(19) 4_665
Mn1 O1W 2.165(2) .
Mn1 O2 2.194(2) .
Mn1 O1 2.208(2) .
Mn1 O3 2.220(2) 2_545
O1 N1 1.327(3) .
O2 N2 1.318(3) .
O1W H2A 0.98(5) .
O1W H1A 0.71(5) .
N1 C20 1.342(4) .
N1 C7 1.370(3) .
N2 C19 1.346(4) .
N2 C12 1.361(3) .
C7 C11 1.377(4) .
C7 C12 1.476(4) .
C10 C12 1.393(4) .
C10 C13 1.394(4) .
C10 C14 1.514(4) .
C11 C18 1.389(4) .
C11 C8A 1.526(4) .
C13 C16 1.386(4) .
C13 H13A 0.9300 .
C16 C19 1.369(4) .
C16 H16A 0.9300 .
C17 C20 1.374(4) .
C17 C18 1.379(4) .
C17 H17A 0.9300 .
C18 H18A 0.9300 .
C19 H19A 0.9300 .
C20 H20A 0.9300 .
C14 O5 1.212(3) .
C14 O3 1.292(3) .
O3 Mn1 2.1498(19) 4_566
O3 Mn1 2.220(2) 2
C8A O4 1.231(3) .
C8A O6 1.230(3) .
O4 Mn1 2.112(2) 2
