#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/26/2212674.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2212674
loop_
_publ_author_name
'Wen-Dong Song'
'Xian-Xia Guo'
'Rong-Fa, Guo'
_publ_section_title
catena-Poly[[(2,2'-bipyridine-κ²N,N')manganese(II)]-μ-3,5-dinitro-2-oxidobenzoato-κ⁴O,O':O',O²]
_journal_coeditor_code           RZ2117
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m737
_journal_page_last               m739
_journal_paper_doi               10.1107/S1600536807005739
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mn (C7 H2 N2 O7) (C10 H8 N2)]'
_chemical_formula_moiety         'C17 H10 Mn N4 O7'
_chemical_formula_sum            'C17 H10 Mn N4 O7'
_chemical_formula_weight         437.23
_chemical_name_systematic
;
catena-Poly[[2,2'-bipyridine-κ²N,N')manganese(II)]-μ-3,5-
dinitro-2-oxidobenzoato-κ⁴O,O':O',O²]
;
_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                 102.616(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8952(4)
_cell_length_b                   23.8304(12)
_cell_length_c                   8.5796(4)
_cell_measurement_reflns_used    3252
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.01
_cell_measurement_theta_min      2.35
_cell_volume                     1774.76(15)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11040
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.71
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.795
_exptl_absorpt_correction_T_max  0.9247
_exptl_absorpt_correction_T_min  0.8260
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.285
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4050
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0362
_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)+(0.0467P)²+0.4483P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0969
_reflns_number_gt                3077
_reflns_number_total             4050
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            rz2117.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2212674
_cod_database_fobs_code          2212674
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
C C1 0.3483(3) 0.86853(10) 0.5062(3) 0.0477(6) Uani d . 1
H H1 0.4414 0.8681 0.4736 0.057 Uiso calc R 1
C C2 0.2761(3) 0.91916(11) 0.5123(3) 0.0565(7) Uani d . 1
H H2 0.3185 0.9522 0.4835 0.068 Uiso calc R 1
C C3 0.1402(4) 0.91965(11) 0.5618(4) 0.0668(8) Uani d . 1
H H3 0.0890 0.9533 0.5679 0.080 Uiso calc R 1
C C4 0.0794(3) 0.87006(11) 0.6027(4) 0.0605(7) Uani d . 1
H H4 -0.0129 0.8700 0.6369 0.073 Uiso calc R 1
C C5 0.1570(2) 0.82012(9) 0.5925(3) 0.0396(5) Uani d . 1
C C6 0.0996(2) 0.76430(9) 0.6301(3) 0.0371(5) Uani d . 1
C C7 -0.0394(3) 0.75674(10) 0.6743(3) 0.0502(6) Uani d . 1
H H7 -0.1012 0.7875 0.6837 0.060 Uiso calc R 1
C C8 -0.0860(3) 0.70334(12) 0.7045(3) 0.0551(7) Uani d . 1
H H8 -0.1780 0.6978 0.7371 0.066 Uiso calc R 1
C C9 0.0053(3) 0.65845(10) 0.6857(3) 0.0516(6) Uani d . 1
H H9 -0.0254 0.6220 0.7016 0.062 Uiso calc R 1
C C10 0.1430(3) 0.66855(9) 0.6429(3) 0.0445(5) Uani d . 1
H H10 0.2055 0.6382 0.6317 0.053 Uiso calc R 1
C C11 0.5742(2) 0.80783(8) 0.8242(2) 0.0314(4) Uani d . 1
C C12 0.6245(2) 0.86008(8) 0.9156(2) 0.0304(4) Uani d . 1
C C13 0.7058(2) 0.89917(8) 0.8450(3) 0.0353(5) Uani d . 1
H H13 0.7285 0.8911 0.7466 0.042 Uiso calc R 1
C C14 0.7531(2) 0.94941(9) 0.9185(3) 0.0386(5) Uani d . 1
C C15 0.7215(3) 0.96332(9) 1.0642(3) 0.0415(5) Uani d . 1
H H15 0.7523 0.9975 1.1129 0.050 Uiso calc R 1
C C16 0.6436(2) 0.92505(9) 1.1337(3) 0.0372(5) Uani d . 1
C C17 0.5892(2) 0.87204(8) 1.0668(2) 0.0315(4) Uani d . 1
Mn Mn1 0.42953(3) 0.740159(13) 0.59338(4) 0.03214(11) Uani d . 1
N N1 0.2909(2) 0.81972(7) 0.5451(2) 0.0389(4) Uani d . 1
N N2 0.19122(19) 0.72035(7) 0.6167(2) 0.0371(4) Uani d . 1
N N3 0.8387(2) 0.98902(8) 0.8418(3) 0.0485(5) Uani d . 1
N N4 0.6149(3) 0.93789(10) 1.2909(3) 0.0558(6) Uani d . 1
O O1 0.61876(16) 0.79834(6) 0.69801(17) 0.0377(3) Uani d . 1
O O2 0.47931(17) 0.77408(6) 0.86784(17) 0.0379(3) Uani d . 1
O O3 0.51650(17) 0.83986(6) 1.14472(18) 0.0396(4) Uani d . 1
O O4 0.5144(4) 0.96911(12) 1.3019(3) 0.1187(11) Uani d . 1
O O5 0.6918(3) 0.91460(15) 1.4041(3) 0.1157(10) Uani d . 1
O O6 0.8664(2) 1.03553(7) 0.9027(3) 0.0663(5) Uani d . 1
O O7 0.8809(2) 0.97428(8) 0.7217(2) 0.0658(5) Uani d . 1
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 C2 . . 123.1(2) ?
N1 C1 H1 . . 118.5 ?
C2 C1 H1 . . 118.5 ?
C3 C2 C1 . . 118.2(2) ?
C3 C2 H2 . . 120.9 ?
C1 C2 H2 . . 120.9 ?
C2 C3 C4 . . 119.7(2) ?
C2 C3 H3 . . 120.2 ?
C4 C3 H3 . . 120.2 ?
C3 C4 C5 . . 119.4(2) ?
C3 C4 H4 . . 120.3 ?
C5 C4 H4 . . 120.3 ?
N1 C5 C4 . . 120.8(2) ?
N1 C5 C6 . . 115.46(18) ?
C4 C5 C6 . . 123.7(2) ?
N2 C6 C7 . . 121.1(2) ?
N2 C6 C5 . . 115.78(19) ?
C7 C6 C5 . . 123.15(19) ?
C8 C7 C6 . . 119.7(2) ?
C8 C7 H7 . . 120.2 ?
C6 C7 H7 . . 120.2 ?
C9 C8 C7 . . 119.1(2) ?
C9 C8 H8 . . 120.5 ?
C7 C8 H8 . . 120.5 ?
C8 C9 C10 . . 118.6(2) ?
C8 C9 H9 . . 120.7 ?
C10 C9 H9 . . 120.7 ?
N2 C10 C9 . . 122.8(2) ?
N2 C10 H10 . . 118.6 ?
C9 C10 H10 . . 118.6 ?
O1 C11 O2 . . 119.56(18) ?
O1 C11 C12 . . 119.42(18) ?
O2 C11 C12 . . 120.90(18) ?
C13 C12 C17 . . 119.88(18) ?
C13 C12 C11 . . 117.03(18) ?
C17 C12 C11 . . 123.06(17) ?
C14 C13 C12 . . 121.1(2) ?
C14 C13 H13 . . 119.4 ?
C12 C13 H13 . . 119.4 ?
C13 C14 C15 . . 121.50(19) ?
C13 C14 N3 . . 119.6(2) ?
C15 C14 N3 . . 118.9(2) ?
C16 C15 C14 . . 117.4(2) ?
C16 C15 H15 . . 121.3 ?
C14 C15 H15 . . 121.3 ?
C15 C16 C17 . . 125.3(2) ?
C15 C16 N4 . . 118.27(19) ?
C17 C16 N4 . . 116.41(18) ?
O3 C17 C16 . . 119.03(18) ?
O3 C17 C12 . . 126.18(18) ?
C16 C17 C12 . . 114.79(17) ?
O3 Mn1 O2 4_575 4_575 84.44(6) y
O3 Mn1 O1 4_575 . 105.97(6) y
O2 Mn1 O1 4_575 . 100.35(6) y
O3 Mn1 N2 4_575 . 96.01(6) y
O2 Mn1 N2 4_575 . 116.41(7) y
O1 Mn1 N2 . . 138.76(6) y
O3 Mn1 N1 4_575 . 168.59(6) y
O2 Mn1 N1 4_575 . 100.56(6) y
O1 Mn1 N1 . . 83.37(6) y
N2 Mn1 N1 . . 72.58(6) y
O3 Mn1 O2 4_575 . 96.86(6) y
O2 Mn1 O2 4_575 . 155.72(7) y
O1 Mn1 O2 . . 55.87(5) y
N2 Mn1 O2 . . 87.65(6) y
N1 Mn1 O2 . . 82.83(6) y
C5 N1 C1 . . 118.75(19) ?
C5 N1 Mn1 . . 115.95(14) ?
C1 N1 Mn1 . . 123.61(15) ?
C10 N2 C6 . . 118.66(19) ?
C10 N2 Mn1 . . 123.80(14) ?
C6 N2 Mn1 . . 116.68(14) ?
O7 N3 O6 . . 123.2(2) ?
O7 N3 C14 . . 118.79(19) ?
O6 N3 C14 . . 118.0(2) ?
O4 N4 O5 . . 122.4(3) ?
O4 N4 C16 . . 119.6(3) ?
O5 N4 C16 . . 118.0(2) ?
C11 O1 Mn1 . . 96.15(12) ?
C11 O2 Mn1 . 4_576 130.93(13) ?
C11 O2 Mn1 . . 85.29(11) ?
Mn1 O2 Mn1 4_576 . 143.57(7) ?
C17 O3 Mn1 . 4_576 130.42(13) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.341(3) ?
C1 C2 . 1.373(3) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.366(4) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.377(4) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.388(3) ?
C4 H4 . 0.9300 ?
C5 N1 . 1.340(3) ?
C5 C6 . 1.485(3) ?
C6 N2 . 1.347(3) ?
C6 C7 . 1.382(3) ?
C7 C8 . 1.380(3) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.374(4) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.375(3) ?
C9 H9 . 0.9300 ?
C10 N2 . 1.342(3) ?
C10 H10 . 0.9300 ?
C11 O1 . 1.252(2) ?
C11 O2 . 1.279(2) ?
C11 C12 . 1.487(3) ?
C12 C13 . 1.396(3) ?
C12 C17 . 1.428(3) ?
C13 C14 . 1.375(3) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.380(3) ?
C14 N3 . 1.457(3) ?
C15 C16 . 1.359(3) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.427(3) ?
C16 N4 . 1.459(3) ?
C17 O3 . 1.282(2) ?
Mn1 O3 4_575 2.0687(14) y
Mn1 O2 4_575 2.1047(14) y
Mn1 O1 . 2.2140(15) y
Mn1 N2 . 2.2230(17) y
Mn1 N1 . 2.2501(18) y
Mn1 O2 . 2.4370(14) y
N3 O7 . 1.223(3) ?
N3 O6 . 1.227(3) ?
N4 O4 . 1.183(3) ?
N4 O5 . 1.195(3) ?
O2 Mn1 4_576 2.1047(14) ?
O3 Mn1 4_576 2.0687(14) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C13 H13 O1 . 0.93 2.42 2.745(3) 100.7
C3 H3 O7 1_455 0.93 2.55 3.206(3) 128.2
C7 H7 O1 1_455 0.93 2.53 3.247(3) 133.7
C10 H10 O6 2_646 0.93 2.53 3.193(3) 128.5
