#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:23:47 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179576 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/41/4504191.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_4504191
loop_
_publ_author_name
'Wang, Xian-Wen'
'Dong, You-Ren'
'Zheng, Yue-Qing'
'Chen, Jing-Zhong'
_publ_section_title
;
 A Novel Five-Connected BN Topological Network Metal−Organic
 Framework Mn(II) Cluster Complex
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              613
_journal_paper_doi               10.1021/cg060940g
_journal_volume                  7
_journal_year                    2007
_chemical_formula_moiety         'C8 H5 Mn2 N O8'
_chemical_formula_sum            'C8 H5 Mn2 N O8'
_chemical_formula_weight         353.01
_chemical_name_systematic
; 
catena-((μ6-pyridine-2,4,6-carboxylato)- μ3-hydroxy-aqua-di-manganese(II))
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.930(7)
_cell_angle_beta                 74.262(8)
_cell_angle_gamma                70.520(7)
_cell_formula_units_Z            2
_cell_length_a                   6.7169(7)
_cell_length_b                   9.0656(8)
_cell_length_c                   9.1565(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      5
_cell_volume                     497.03(9)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       θ/2θ
_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  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2854
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        no
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.581
_exptl_absorpt_correction_T_max  0.561
_exptl_absorpt_correction_T_min  0.545
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SHELXS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.242
_exptl_crystal_size_mid          0.232
_exptl_crystal_size_min          0.224
_refine_diff_density_max         0.934
_refine_diff_density_min         -1.311
_refine_diff_density_rms         0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2275
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0359
_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)+(0.1078P)²+0.3287P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1621
_reflns_number_gt                1955
_reflns_number_total             2275
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060940gsi20061222_092755.cif
_cod_data_source_block           Mn4
_cod_database_code               4504191
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Mn1 Mn 0.40512(10) 0.10764(7) 0.67567(7) 0.0148(2) Uani 1 1 d
Mn2 Mn 0.70366(10) -0.13686(7) 0.93468(7) 0.0163(2) Uani 1 1 d
O1 O 0.4441(5) 0.1330(3) 0.4022(3) 0.0200(6) Uani 1 1 d
O2 O 0.2627(5) 0.2892(4) 0.2171(4) 0.0223(7) Uani 1 1 d
O3 O -0.0719(5) 0.9131(4) 0.3061(4) 0.0217(6) Uani 1 1 d
O4 O 0.2522(5) 0.9318(4) 0.2965(4) 0.0225(7) Uani 1 1 d
O5 O 0.3312(6) 0.2860(4) 0.8459(4) 0.0258(7) Uani 1 1 d
O6 O 0.2745(7) 0.5331(4) 0.8753(4) 0.0321(8) Uani 1 1 d
O7 O 0.3789(5) -0.0261(4) 0.9107(3) 0.0164(6) Uani 1 1 d
O8 O 1.0472(6) -0.1779(4) 0.9099(4) 0.0237(7) Uani 1 1 d
N N 0.3066(5) 0.3693(4) 0.5574(4) 0.0123(6) Uani 1 1 d
C1 C 0.2828(6) 0.4047(5) 0.4102(5) 0.0147(7) Uani 1 1 d
C2 C 0.2149(6) 0.5615(4) 0.3339(4) 0.0143(7) Uani 1 1 d
C3 C 0.1802(6) 0.6838(4) 0.4114(4) 0.0128(7) Uani 1 1 d
C4 C 0.2062(6) 0.6479(5) 0.5644(5) 0.0146(7) Uani 1 1 d
C5 C 0.2664(6) 0.4875(4) 0.6327(4) 0.0131(7) Uani 1 1 d
C6 C 0.3343(6) 0.2640(5) 0.3344(4) 0.0154(7) Uani 1 1 d
C7 C 0.1142(6) 0.8545(5) 0.3315(4) 0.0136(7) Uani 1 1 d
C8 C 0.2904(7) 0.4348(5) 0.7985(5) 0.0180(8) Uani 1 1 d
H8B H 1.079(9) -0.098(7) 0.842(7) 0.024(14) Uiso 1 1 d
H4 H 0.175(10) 0.729(8) 0.641(7) 0.034(16) Uiso 1 1 d
H2 H 0.211(8) 0.574(6) 0.238(6) 0.011(11) Uiso 1 1 d
H8A H 1.121(11) -0.258(9) 0.893(7) 0.035(18) Uiso 1 1 d
H7 H 0.308(12) -0.070(10) 0.919(9) 0.05(2) 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
O7 Mn1 O3 85.04(11) . 2_566
O7 Mn1 O4 81.68(11) . 2_666
O3 Mn1 O4 165.04(11) 2_566 2_666
O7 Mn1 O1 86.77(11) . 2_656
O3 Mn1 O1 89.91(12) 2_566 2_656
O4 Mn1 O1 82.51(11) 2_666 2_656
O7 Mn1 N 136.85(11) . .
O3 Mn1 N 91.01(11) 2_566 .
O4 Mn1 N 103.40(11) 2_666 .
O1 Mn1 N 136.26(11) 2_656 .
O7 Mn1 O5 71.51(11) . .
O3 Mn1 O5 101.60(13) 2_566 .
O4 Mn1 O5 80.71(13) 2_666 .
O1 Mn1 O5 154.17(11) 2_656 .
N Mn1 O5 67.29(11) . .
O7 Mn1 O1 152.86(11) . .
O3 Mn1 O1 85.48(11) 2_566 .
O4 Mn1 O1 103.37(12) 2_666 .
O1 Mn1 O1 67.84(12) 2_656 .
N Mn1 O1 68.65(11) . .
O5 Mn1 O1 135.43(10) . .
O5 Mn2 O7 102.33(14) 2_657 .
O5 Mn2 O2 102.80(13) 2_657 2_656
O7 Mn2 O2 89.61(12) . 2_656
O5 Mn2 O7 77.35(12) 2_657 2_657
O7 Mn2 O7 82.41(12) . 2_657
O2 Mn2 O7 171.82(12) 2_656 2_657
O5 Mn2 O8 94.34(14) 2_657 .
O7 Mn2 O8 161.25(13) . .
O2 Mn2 O8 95.07(13) 2_656 .
O7 Mn2 O8 93.07(12) 2_657 .
O5 Mn2 O4 170.34(12) 2_657 2_666
O7 Mn2 O4 78.81(11) . 2_666
O2 Mn2 O4 86.77(12) 2_656 2_666
O7 Mn2 O4 93.38(11) 2_657 2_666
O8 Mn2 O4 83.32(12) . 2_666
O5 Mn2 Mn2 89.69(10) 2_657 2_657
O7 Mn2 Mn2 41.50(8) . 2_657
O2 Mn2 Mn2 131.09(9) 2_656 2_657
O7 Mn2 Mn2 40.90(8) 2_657 2_657
O8 Mn2 Mn2 131.40(10) . 2_657
O4 Mn2 Mn2 84.91(8) 2_666 2_657
C6 O1 Mn1 129.5(3) . 2_656
C6 O1 Mn1 115.7(3) . .
Mn1 O1 Mn1 112.16(12) 2_656 .
C6 O2 Mn2 131.3(3) . 2_656
C7 O3 Mn1 150.7(3) . 2_566
C7 O4 Mn1 138.5(3) . 2_666
C7 O4 Mn2 125.4(3) . 2_666
Mn1 O4 Mn2 91.15(10) 2_666 2_666
C8 O5 Mn2 134.7(3) . 2_657
C8 O5 Mn1 121.7(3) . .
Mn2 O5 Mn1 102.49(13) 2_657 .
Mn2 O7 Mn2 97.59(12) . 2_657
Mn2 O7 Mn1 104.00(13) . .
Mn2 O7 Mn1 108.52(13) 2_657 .
Mn2 O7 H7 122(7) . .
Mn2 O7 H7 118(7) 2_657 .
Mn1 O7 H7 106(6) . .
Mn2 O8 H8B 106(4) . .
Mn2 O8 H8A 117(5) . .
H8B O8 H8A 113(6) . .
C5 N C1 119.2(3) . .
C5 N Mn1 121.6(2) . .
C1 N Mn1 119.1(2) . .
N C1 C2 121.8(4) . .
N C1 C6 115.4(3) . .
C2 C1 C6 122.7(4) . .
C3 C2 C1 118.5(4) . .
C3 C2 H2 125(3) . .
C1 C2 H2 116(3) . .
C2 C3 C4 120.0(3) . .
C2 C3 C7 120.2(3) . .
C4 C3 C7 119.8(4) . .
C5 C4 C3 117.2(3) . .
C5 C4 H4 114(3) . .
C3 C4 H4 128(3) . .
N C5 C4 123.1(3) . .
N C5 C8 114.9(3) . .
C4 C5 C8 121.9(3) . .
O2 C6 O1 128.4(4) . .
O2 C6 C1 116.4(3) . .
O1 C6 C1 115.2(3) . .
O3 C7 O4 123.8(4) . .
O3 C7 C3 118.9(3) . .
O4 C7 C3 117.3(3) . .
O6 C8 O5 125.4(4) . .
O6 C8 C5 120.5(4) . .
O5 C8 C5 114.1(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O7 2.171(3) .
Mn1 O3 2.266(3) 2_566
Mn1 O4 2.283(3) 2_666
Mn1 O1 2.289(3) 2_656
Mn1 N 2.290(3) .
Mn1 O5 2.376(3) .
Mn1 O1 2.403(3) .
Mn2 O5 2.113(3) 2_657
Mn2 O7 2.121(3) .
Mn2 O2 2.124(3) 2_656
Mn2 O7 2.147(3) 2_657
Mn2 O8 2.168(3) .
Mn2 O4 2.451(3) 2_666
Mn2 Mn2 3.2115(12) 2_657
O1 C6 1.273(5) .
O1 Mn1 2.289(3) 2_656
O2 C6 1.231(5) .
O2 Mn2 2.124(3) 2_656
O3 C7 1.245(5) .
O3 Mn1 2.266(3) 2_566
O4 C7 1.268(5) .
O4 Mn1 2.283(3) 2_666
O4 Mn2 2.451(3) 2_666
O5 C8 1.263(5) .
O5 Mn2 2.113(3) 2_657
O6 C8 1.233(5) .
O7 Mn2 2.147(3) 2_657
O7 H7 0.69(8) .
O8 H8B 0.87(6) .
O8 H8A 0.76(8) .
N C5 1.336(5) .
N C1 1.343(5) .
C1 C2 1.393(5) .
C1 C6 1.505(5) .
C2 C3 1.390(5) .
C2 H2 0.86(5) .
C3 C4 1.399(5) .
C3 C7 1.503(5) .
C4 C5 1.393(5) .
C4 H4 1.08(7) .
C5 C8 1.505(5) .
