#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:18:11 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179684 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/06/7000628.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_7000628
loop_
_publ_author_name
'Das, Madhab C.'
'Ghosh, Sujit K.'
'Sañudo, E. Carolina'
'Bharadwaj, Parimal K.'
_publ_section_title
;
 Coordination polymers with pyridine-2,4,6-tricarboxylic acid and
 alkaline-earth/lanthanide/transition metals: synthesis and X-ray
 structures
;
_journal_issue                   9
_journal_name_full               'Dalton Transactions'
_journal_page_first              1644
_journal_page_last               1658
_journal_paper_doi               10.1039/b814066a
_journal_year                    2009
_chemical_formula_sum            'C16 H12 Mn3 N2 O16'
_chemical_formula_weight         653.10
_chemical_name_systematic
;
?
;
_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                110.107(5)
_cell_angle_beta                 95.052(4)
_cell_angle_gamma                102.072(5)
_cell_formula_units_Z            1
_cell_length_a                   6.434(3)
_cell_length_b                   8.585(4)
_cell_length_c                   9.880(3)
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.2
_cell_volume                     493.5(4)
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 (Bruker, 2003)'
_computing_molecular_graphics    'Diamond 2.1e'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0132
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3245
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    1.988
_exptl_absorpt_correction_T_max  0.8260
_exptl_absorpt_correction_T_min  0.7682
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker 2003)'
_exptl_crystal_colour            'pale pink'
_exptl_crystal_density_diffrn    2.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             325
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.286
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2334
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0483
_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)+(0.0350P)²+2.5056P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1796
_reflns_number_gt                2094
_reflns_number_total             2434
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b814066a.txt
_cod_data_source_block           complex4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7000628
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
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.06464(15) 0.06079(11) 0.33009(10) 0.0184(3) Uani 1 1 d . . .
Mn2 Mn -0.5000 0.5000 0.0000 0.0204(3) Uani 1 2 d S . .
O3 O -0.0499(7) 0.8366(5) 0.3997(5) 0.0212(9) Uani 1 1 d . . .
O4 O -0.2203(8) 0.6217(6) 0.1889(5) 0.0258(10) Uani 1 1 d . . .
OW1 O 0.0477(8) -0.1490(6) 0.1158(5) 0.0232(9) Uani 1 1 d D . .
O2 O -0.6050(7) 0.0303(6) 0.3575(5) 0.0229(9) Uani 1 1 d . . .
O6 O -0.8732(9) 0.1921(6) 0.1623(5) 0.0313(11) Uani 1 1 d . . .
OW2 O -0.4326(9) 0.2535(6) -0.0547(6) 0.0317(11) Uani 1 1 d D . .
O1 O -0.2886(7) 0.0229(5) 0.2820(5) 0.0222(9) Uani 1 1 d . . .
O5 O -0.7251(8) 0.4339(6) 0.1280(5) 0.0273(10) Uani 1 1 d . . .
C5 C -0.2112(9) 0.5674(7) 0.4077(6) 0.0163(11) Uani 1 1 d . . .
N1 N -0.1863(8) 0.6457(6) 0.5538(5) 0.0169(9) Uani 1 1 d . . .
C6 C -0.1558(9) 0.6847(7) 0.3251(6) 0.0165(11) Uani 1 1 d . . .
C8 C -0.7880(10) 0.3492(8) 0.2059(6) 0.0182(11) Uani 1 1 d . . .
C4 C -0.2823(9) 0.3907(8) 0.3376(7) 0.0194(11) Uani 1 1 d . . .
H4 H -0.2916 0.3393 0.2369 0.023 Uiso 1 1 calc R . .
C2 C -0.3220(10) 0.3728(8) 0.5712(7) 0.0207(12) Uani 1 1 d . . .
H2 H -0.3628 0.3102 0.6292 0.025 Uiso 1 1 calc R . .
C7 C -0.4173(10) 0.1007(7) 0.3492(7) 0.0200(12) Uani 1 1 d . . .
C3 C -0.3395(9) 0.2915(7) 0.4212(7) 0.0190(11) Uani 1 1 d . . .
C1 C -0.2417(9) 0.5508(8) 0.6332(7) 0.0195(11) Uani 1 1 d . . .
H1W2 H -0.315(6) 0.236(9) -0.071(7) 0.05(6) Uiso 1 1 d D . .
H2W2 H -0.517(11) 0.163(6) -0.110(8) 0.03(2) Uiso 1 1 d D . .
H1W1 H 0.002(16) -0.143(13) 0.038(6) 0.05(3) Uiso 1 1 d D . .
H2W1 H -0.027(10) -0.238(5) 0.116(8) 0.016(17) Uiso 1 1 d 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
O2 Mn1 O1 166.12(17) 1_655 . ?
O2 Mn1 OW1 80.19(18) 1_655 . ?
O1 Mn1 OW1 89.81(17) . . ?
O2 Mn1 O3 89.21(17) 1_655 1_545 ?
O1 Mn1 O3 79.89(17) . 1_545 ?
OW1 Mn1 O3 82.47(17) . 1_545 ?
O2 Mn1 N1 91.43(18) 1_655 2_566 ?
O1 Mn1 N1 102.37(17) . 2_566 ?
OW1 Mn1 N1 140.96(18) . 2_566 ?
O3 Mn1 N1 135.87(17) 1_545 2_566 ?
O2 Mn1 O6 93.66(19) 1_655 1_655 ?
O1 Mn1 O6 92.71(19) . 1_655 ?
OW1 Mn1 O6 73.60(17) . 1_655 ?
O3 Mn1 O6 155.00(17) 1_545 1_655 ?
N1 Mn1 O6 68.94(18) 2_566 1_655 ?
O2 Mn1 O3 94.59(17) 1_655 2_566 ?
O1 Mn1 O3 89.53(16) . 2_566 ?
OW1 Mn1 O3 151.15(16) . 2_566 ?
O3 Mn1 O3 69.03(17) 1_545 2_566 ?
N1 Mn1 O3 66.94(16) 2_566 2_566 ?
O6 Mn1 O3 135.24(16) 1_655 2_566 ?
O5 Mn2 O5 180.0 2_465 . ?
O5 Mn2 OW2 90.0(2) 2_465 . ?
O5 Mn2 OW2 90.0(2) . . ?
O5 Mn2 OW2 90.0(2) 2_465 2_465 ?
O5 Mn2 OW2 90.0(2) . 2_465 ?
OW2 Mn2 OW2 180.000(1) . 2_465 ?
O5 Mn2 O4 94.33(19) 2_465 2_465 ?
O5 Mn2 O4 85.67(19) . 2_465 ?
OW2 Mn2 O4 87.97(19) . 2_465 ?
OW2 Mn2 O4 92.03(19) 2_465 2_465 ?
O5 Mn2 O4 85.67(19) 2_465 . ?
O5 Mn2 O4 94.33(19) . . ?
OW2 Mn2 O4 92.03(19) . . ?
OW2 Mn2 O4 87.97(19) 2_465 . ?
O4 Mn2 O4 180.00(19) 2_465 . ?
C6 O3 Mn1 130.3(4) . 1_565 ?
C6 O3 Mn1 115.7(4) . 2_566 ?
Mn1 O3 Mn1 110.97(17) 1_565 2_566 ?
C6 O4 Mn2 148.3(4) . . ?
Mn1 OW1 H1W1 121(7) . . ?
Mn1 OW1 H2W1 109(5) . . ?
H1W1 OW1 H2W1 105(9) . . ?
C7 O2 Mn1 139.7(4) . 1_455 ?
C8 O6 Mn1 120.0(4) . 1_455 ?
Mn2 OW2 H1W2 124(5) . . ?
Mn2 OW2 H2W2 124(6) . . ?
H1W2 OW2 H2W2 102(8) . . ?
C7 O1 Mn1 132.6(4) . . ?
C8 O5 Mn2 149.6(5) . . ?
N1 C5 C4 122.4(5) . . ?
N1 C5 C6 115.5(5) . . ?
C4 C5 C6 122.1(5) . . ?
C1 N1 C5 118.7(5) . . ?
C1 N1 Mn1 119.0(4) . 2_566 ?
C5 N1 Mn1 122.2(4) . 2_566 ?
O4 C6 O3 126.5(5) . . ?
O4 C6 C5 116.9(5) . . ?
O3 C6 C5 116.6(5) . . ?
O6 C8 O5 126.7(6) . . ?
O6 C8 C1 117.0(5) . 2_466 ?
O5 C8 C1 116.2(5) . 2_466 ?
C5 C4 C3 118.6(5) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C3 C2 C1 118.5(6) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
O2 C7 O1 125.0(6) . . ?
O2 C7 C3 118.2(5) . . ?
O1 C7 C3 116.8(5) . . ?
C2 C3 C4 118.9(5) . . ?
C2 C3 C7 121.0(6) . . ?
C4 C3 C7 120.1(5) . . ?
N1 C1 C2 122.7(6) . . ?
N1 C1 C8 114.5(5) . 2_466 ?
C2 C1 C8 122.8(6) . 2_466 ?
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 O2 2.200(5) 1_655 ?
Mn1 O1 2.211(5) . ?
Mn1 OW1 2.234(5) . ?
Mn1 O3 2.264(4) 1_545 ?
Mn1 N1 2.304(5) 2_566 ?
Mn1 O6 2.322(5) 1_655 ?
Mn1 O3 2.525(5) 2_566 ?
Mn2 O5 2.119(4) 2_465 ?
Mn2 O5 2.119(4) . ?
Mn2 OW2 2.144(5) . ?
Mn2 OW2 2.144(5) 2_465 ?
Mn2 O4 2.257(5) 2_465 ?
Mn2 O4 2.257(5) . ?
O3 C6 1.260(7) . ?
O3 Mn1 2.264(4) 1_565 ?
O3 Mn1 2.525(5) 2_566 ?
O4 C6 1.258(7) . ?
OW1 H1W1 0.82(7) . ?
OW1 H2W1 0.81(5) . ?
O2 C7 1.255(7) . ?
O2 Mn1 2.200(5) 1_455 ?
O6 C8 1.247(8) . ?
O6 Mn1 2.322(5) 1_455 ?
OW2 H1W2 0.82(2) . ?
OW2 H2W2 0.82(6) . ?
O1 C7 1.264(8) . ?
O5 C8 1.266(7) . ?
C5 N1 1.344(7) . ?
C5 C4 1.386(8) . ?
C5 C6 1.509(8) . ?
N1 C1 1.332(8) . ?
N1 Mn1 2.304(5) 2_566 ?
C8 C1 1.497(8) 2_466 ?
C4 C3 1.397(9) . ?
C4 H4 0.9300 . ?
C2 C3 1.387(8) . ?
C2 C1 1.395(8) . ?
C2 H2 0.9300 . ?
C7 C3 1.494(8) . ?
C1 C8 1.497(8) 2_466 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Mn2 O4 C6 162.5(8) 2_465 . . . ?
O5 Mn2 O4 C6 -17.5(8) . . . . ?
OW2 Mn2 O4 C6 -107.7(8) . . . . ?
OW2 Mn2 O4 C6 72.3(8) 2_465 . . . ?
O2 Mn1 O1 C7 140.3(7) 1_655 . . . ?
OW1 Mn1 O1 C7 -176.0(6) . . . . ?
O3 Mn1 O1 C7 101.6(6) 1_545 . . . ?
N1 Mn1 O1 C7 -33.4(6) 2_566 . . . ?
O6 Mn1 O1 C7 -102.5(6) 1_655 . . . ?
O3 Mn1 O1 C7 32.8(6) 2_566 . . . ?
OW2 Mn2 O5 C8 28.1(9) . . . . ?
OW2 Mn2 O5 C8 -151.9(9) 2_465 . . . ?
O4 Mn2 O5 C8 116.0(9) 2_465 . . . ?
O4 Mn2 O5 C8 -64.0(9) . . . . ?
C4 C5 N1 C1 -3.3(9) . . . . ?
C6 C5 N1 C1 176.9(5) . . . . ?
C4 C5 N1 Mn1 179.3(4) . . . 2_566 ?
C6 C5 N1 Mn1 -0.5(7) . . . 2_566 ?
Mn2 O4 C6 O3 -117.6(8) . . . . ?
Mn2 O4 C6 C5 62.2(10) . . . . ?
Mn1 O3 C6 O4 1.4(10) 1_565 . . . ?
Mn1 O3 C6 O4 159.4(5) 2_566 . . . ?
Mn1 O3 C6 C5 -178.4(4) 1_565 . . . ?
Mn1 O3 C6 C5 -20.3(6) 2_566 . . . ?
N1 C5 C6 O4 -165.0(5) . . . . ?
C4 C5 C6 O4 15.2(9) . . . . ?
N1 C5 C6 O3 14.8(8) . . . . ?
C4 C5 C6 O3 -165.0(6) . . . . ?
Mn1 O6 C8 O5 172.3(5) 1_455 . . . ?
Mn1 O6 C8 C1 -8.3(8) 1_455 . . 2_466 ?
Mn2 O5 C8 O6 -72.9(11) . . . . ?
Mn2 O5 C8 C1 107.7(8) . . . 2_466 ?
N1 C5 C4 C3 3.1(9) . . . . ?
C6 C5 C4 C3 -177.2(5) . . . . ?
Mn1 O2 C7 O1 -132.2(6) 1_455 . . . ?
Mn1 O2 C7 C3 46.6(9) 1_455 . . . ?
Mn1 O1 C7 O2 -142.6(5) . . . . ?
Mn1 O1 C7 C3 38.6(8) . . . . ?
C1 C2 C3 C4 -1.8(9) . . . . ?
C1 C2 C3 C7 178.0(6) . . . . ?
C5 C4 C3 C2 -0.4(9) . . . . ?
C5 C4 C3 C7 179.8(5) . . . . ?
O2 C7 C3 C2 61.8(8) . . . . ?
O1 C7 C3 C2 -119.4(7) . . . . ?
O2 C7 C3 C4 -118.4(7) . . . . ?
O1 C7 C3 C4 60.4(8) . . . . ?
C5 N1 C1 C2 0.9(9) . . . . ?
Mn1 N1 C1 C2 178.4(4) 2_566 . . . ?
C5 N1 C1 C8 -178.8(5) . . . 2_466 ?
Mn1 N1 C1 C8 -1.3(7) 2_566 . . 2_466 ?
C3 C2 C1 N1 1.7(9) . . . . ?
C3 C2 C1 C8 -178.7(5) . . . 2_466 ?
