#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:11:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179316 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/13/4321317.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_4321317
loop_
_publ_author_name
'Wenbin Lin'
'Mary E. Chapman'
'Zhiyong Wang'
'Gordon T. Yee'
_publ_section_title
;
 Three-Dimensional Manganese(II) Coordination Polymers Based on
 m-Pyridinecarboxylates: Synthesis, X-ray Structures, and Magnetic
 Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4169
_journal_page_last               4173
_journal_paper_doi               10.1021/ic000227v
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C28 H16 Mn N2 O4'
_chemical_formula_weight         499.37
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 93.393(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.9621(13)
_cell_length_b                   10.1005(5)
_cell_length_c                   7.9512(4)
_cell_measurement_temperature    198(2)
_cell_volume                     2161.56(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      198(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.0803
_diffrn_reflns_av_sigmaI/netI    0.0806
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6884
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.652
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1020
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.342
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2610
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.342
_refine_ls_R_factor_all          0.1101
_refine_ls_R_factor_gt           0.0642
_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)+(0.0482P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1450
_reflns_number_gt                1800
_reflns_number_total             2610
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000227v_2.cif
_cod_data_source_block           Compound2
_cod_database_code               4321317
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.5000 0.12636(7) 0.2500 0.0244(2) Uani 1 2 d S . .
O2 O 0.44437(8) 0.1729(2) 0.0474(3) 0.0280(5) Uani 1 1 d . . .
C2 C 0.37869(11) 0.1350(3) -0.1590(4) 0.0212(7) Uani 1 1 d . . .
C6 C 0.29913(11) 0.2425(3) -0.1527(4) 0.0261(7) Uani 1 1 d . . .
C1 C 0.43085(11) 0.1096(3) -0.0841(4) 0.0218(7) Uani 1 1 d . . .
C5 C 0.27940(11) 0.1581(3) -0.2786(4) 0.0255(7) Uani 1 1 d . . .
C3 C 0.35980(12) 0.0561(3) -0.2907(4) 0.0260(7) Uani 1 1 d . . .
C10 C 0.13383(11) 0.1534(3) -0.4422(4) 0.0231(7) Uani 1 1 d . . .
C7 C 0.34811(11) 0.2307(3) -0.0938(4) 0.0250(7) Uani 1 1 d . . .
C8 C 0.22755(11) 0.1614(3) -0.3354(4) 0.0274(8) Uani 1 1 d . . .
C4 C 0.31070(12) 0.0654(4) -0.3497(4) 0.0283(7) Uani 1 1 d . . .
C9 C 0.18495(12) 0.1571(3) -0.3851(4) 0.0270(8) Uani 1 1 d . . .
C11 C 0.11596(12) 0.0737(4) -0.5751(4) 0.0289(8) Uani 1 1 d . . .
O1 O 0.45589(8) 0.0260(2) -0.1545(3) 0.0381(6) Uani 1 1 d . . .
N1 N 0.05049(9) 0.2287(3) -0.4012(3) 0.0254(6) Uani 1 1 d . . .
C13 C 0.03459(12) 0.1520(4) -0.5317(5) 0.0319(8) Uani 1 1 d . . .
C14 C 0.09912(12) 0.2281(3) -0.3603(4) 0.0266(7) Uani 1 1 d . . .
C12 C 0.06556(13) 0.0751(4) -0.6187(5) 0.0351(9) Uani 1 1 d . . .
H12 H 0.0558(11) 0.030(3) -0.694(4) 0.009(8) Uiso 1 1 d . . .
H7 H 0.3606(13) 0.288(3) -0.011(5) 0.038(10) Uiso 1 1 d . . .
H14 H 0.1102(12) 0.281(3) -0.273(4) 0.029(9) Uiso 1 1 d . . .
H4 H 0.2978(12) 0.004(3) -0.444(4) 0.034(10) Uiso 1 1 d . . .
H11 H 0.1400(15) 0.020(4) -0.626(5) 0.052(12) Uiso 1 1 d . . .
H6 H 0.2783(13) 0.306(4) -0.101(5) 0.047(11) Uiso 1 1 d . . .
H3 H 0.3801(12) -0.002(3) -0.335(4) 0.031(10) Uiso 1 1 d . . .
H13 H 0.0033(17) 0.155(4) -0.560(6) 0.071(15) 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
_geom_angle_publ_flag
O1 Mn1 O1 86.54(14) 6_556 5_655 ?
O1 Mn1 O2 105.53(9) 6_556 2_655 ?
O1 Mn1 O2 92.59(9) 5_655 2_655 ?
O1 Mn1 O2 92.59(9) 6_556 . ?
O1 Mn1 O2 105.53(9) 5_655 . ?
O2 Mn1 O2 155.17(13) 2_655 . ?
O1 Mn1 N1 169.36(10) 6_556 8_556 ?
O1 Mn1 N1 85.13(10) 5_655 8_556 ?
O2 Mn1 N1 81.48(8) 2_655 8_556 ?
O2 Mn1 N1 83.28(9) . 8_556 ?
O1 Mn1 N1 85.13(10) 6_556 7 ?
O1 Mn1 N1 169.36(10) 5_655 7 ?
O2 Mn1 N1 83.28(9) 2_655 7 ?
O2 Mn1 N1 81.48(8) . 7 ?
N1 Mn1 N1 103.86(13) 8_556 7 ?
C1 O2 Mn1 130.9(2) . . ?
C3 C2 C7 118.8(3) . . ?
C3 C2 C1 119.3(3) . . ?
C7 C2 C1 121.9(3) . . ?
C7 C6 C5 120.5(3) . . ?
O1 C1 O2 125.7(3) . . ?
O1 C1 C2 117.2(3) . . ?
O2 C1 C2 117.1(3) . . ?
C6 C5 C4 118.9(3) . . ?
C6 C5 C8 122.1(3) . . ?
C4 C5 C8 119.0(3) . . ?
C4 C3 C2 121.2(3) . . ?
C11 C10 C14 117.1(3) . . ?
C11 C10 C9 122.8(3) . . ?
C14 C10 C9 120.0(3) . . ?
C6 C7 C2 120.7(3) . . ?
C9 C8 C5 176.4(4) . . ?
C3 C4 C5 119.8(3) . . ?
C8 C9 C10 179.0(4) . . ?
C12 C11 C10 118.4(3) . . ?
C1 O1 Mn1 174.1(2) . 5_655 ?
C14 N1 C13 116.7(3) . . ?
C14 N1 Mn1 117.7(2) . 7 ?
C13 N1 Mn1 125.4(2) . 7 ?
N1 C13 C12 123.0(3) . . ?
N1 C14 C10 124.6(3) . . ?
C13 C12 C11 120.2(3) . . ?
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 O1 2.113(2) 6_556 ?
Mn1 O1 2.113(2) 5_655 ?
Mn1 O2 2.186(2) 2_655 ?
Mn1 O2 2.186(2) . ?
Mn1 N1 2.374(3) 8_556 ?
Mn1 N1 2.374(3) 7 ?
O2 C1 1.261(4) . ?
C2 C3 1.388(4) . ?
C2 C7 1.390(4) . ?
C2 C1 1.516(4) . ?
C6 C7 1.380(4) . ?
C6 C5 1.396(5) . ?
C1 O1 1.236(4) . ?
C5 C4 1.402(4) . ?
C5 C8 1.444(4) . ?
C3 C4 1.381(4) . ?
C10 C11 1.391(5) . ?
C10 C14 1.393(4) . ?
C10 C9 1.426(4) . ?
C8 C9 1.193(4) . ?
C11 C12 1.383(5) . ?
O1 Mn1 2.113(2) 5_655 ?
N1 C14 1.332(4) . ?
N1 C13 1.344(4) . ?
N1 Mn1 2.374(3) 7 ?
C13 C12 1.359(5) . ?
