#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:49:30 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179598 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/62/4506210.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_4506210
loop_
_publ_author_name
'Liu, Yanyan'
'Li, Huijun'
'Han, Yi'
'Lv, Xiaofeng'
'Hou, Hongwei'
'Fan, Yaoting'
_publ_section_title
;
 Template-Assisted Synthesis of Co,Mn-MOFs with Magnetic Properties Based
 on Pyridinedicarboxylic Acid
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3505
_journal_paper_doi               10.1021/cg300237e
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C26 H32 Mn2 N2 O17'
_chemical_formula_weight         754.42
_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                104.17(3)
_cell_angle_beta                 96.75(3)
_cell_angle_gamma                108.01(3)
_cell_formula_units_Z            2
_cell_length_a                   11.023(2)
_cell_length_b                   11.495(2)
_cell_length_c                   13.324(3)
_cell_measurement_reflns_used    4152
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.9364
_cell_measurement_theta_min      1.9514
_cell_volume                     1522.1(7)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       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  0.0519
_diffrn_reflns_av_sigmaI/netI    0.0599
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18140
_diffrn_reflns_theta_full        27.94
_diffrn_reflns_theta_max         27.94
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.913
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku/MSC Inc., 2006)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         0.908
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         7213
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0763
_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)+(0.0757P)²+2.4305P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1792
_refine_ls_wR_factor_ref         0.1904
_reflns_number_gt                5919
_reflns_number_total             7213
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300237e_si_004.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1522.1(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4506210
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
Mn1 Mn 0.16989(6) 1.40231(5) 1.07598(5) 0.02755(17) Uani 1 1 d D
Mn2 Mn 0.67301(6) 0.74414(5) 0.57948(5) 0.02860(17) Uani 1 1 d D
N1 N 0.2262(3) 1.2268(3) 1.0151(3) 0.0325(7) Uani 1 1 d .
N2 N 0.7277(4) -0.0815(3) 0.5162(3) 0.0379(8) Uani 1 1 d .
O1 O 0.3481(4) 1.4745(3) 1.1926(3) 0.0519(9) Uani 1 1 d D
O2 O -0.0062(4) 1.3175(4) 0.9485(3) 0.0610(11) Uani 1 1 d D
O3 O 0.8496(3) 0.8409(3) 0.7015(3) 0.0480(8) Uani 1 1 d D
O4 O 0.4957(3) 0.6577(3) 0.4561(3) 0.0471(8) Uani 1 1 d D
O5 O 0.2820(3) 0.4689(3) 0.9363(3) 0.0455(8) Uani 1 1 d .
O6 O 0.2127(3) 0.5932(3) 1.0489(3) 0.0392(7) Uani 1 1 d .
O7 O 1.0430(3) 0.4834(3) 0.1856(3) 0.0424(8) Uani 1 1 d .
O8 O 1.0591(3) 0.2979(3) 0.1842(2) 0.0388(7) Uani 1 1 d .
O9 O 0.5550(3) 0.6639(3) 0.6954(2) 0.0379(7) Uani 1 1 d .
O10 O 0.5625(3) 0.8534(3) 0.6849(3) 0.0433(8) Uani 1 1 d .
O11 O 0.7128(3) 0.5625(3) 0.5493(2) 0.0380(7) Uani 1 1 d .
O12 O 0.8007(3) 0.6731(3) 0.4464(3) 0.0418(8) Uani 1 1 d .
O13 O 0.8506(10) 0.2630(6) 0.7117(5) 0.137(3) Uani 1 1 d D
O14 O 0.6122(5) 0.1242(5) 0.7683(5) 0.0896(16) Uani 1 1 d D
O15 O 0.4778(4) 0.2818(4) 0.7324(4) 0.0667(11) Uani 1 1 d D
O16 O 0.2243(5) 0.2804(4) 0.7467(3) 0.0665(11) Uani 1 1 d D
O17 O -0.0116(6) 0.1056(5) 0.7688(5) 0.0997(18) Uani 1 1 d D
C1 C 0.1595(5) 1.1138(4) 1.0281(4) 0.0468(12) Uani 1 1 d .
H1 H 0.0887 1.1088 1.0608 0.056 Uiso 1 1 calc R
C2 C 0.1905(5) 1.0049(4) 0.9956(4) 0.0480(13) Uani 1 1 d .
H2 H 0.1410 0.9293 1.0069 0.058 Uiso 1 1 calc R
C3 C 0.2951(4) 1.0072(4) 0.9462(3) 0.0296(8) Uani 1 1 d .
C4 C 0.3657(4) 1.1240(4) 0.9341(3) 0.0321(8) Uani 1 1 d .
H4 H 0.4375 1.1317 0.9024 0.038 Uiso 1 1 calc R
C5 C 0.3283(4) 1.2302(4) 0.9697(3) 0.0337(9) Uani 1 1 d .
H5 H 0.3776 1.3077 0.9613 0.040 Uiso 1 1 calc R
C6 C 0.3314(4) 0.8915(3) 0.9116(3) 0.0254(7) Uani 1 1 d .
C7 C 0.2883(4) 0.7902(4) 0.9554(3) 0.0274(8) Uani 1 1 d .
H7 H 0.2398 0.7976 1.0077 0.033 Uiso 1 1 calc R
C8 C 0.3170(4) 0.6795(3) 0.9221(3) 0.0250(7) Uani 1 1 d .
C9 C 0.3915(4) 0.6686(3) 0.8454(3) 0.0262(7) Uani 1 1 d .
H9 H 0.4103 0.5941 0.8226 0.031 Uiso 1 1 calc R
C10 C 0.4382(4) 0.7690(4) 0.8026(3) 0.0259(7) Uani 1 1 d .
C11 C 0.4059(4) 0.8786(3) 0.8352(3) 0.0278(8) Uani 1 1 d .
H11 H 0.4348 0.9445 0.8051 0.033 Uiso 1 1 calc R
C12 C 0.2675(4) 0.5741(4) 0.9710(3) 0.0296(8) Uani 1 1 d .
C13 C 0.5244(4) 0.7617(4) 0.7232(3) 0.0295(8) Uani 1 1 d .
C14 C 0.7769(4) 0.5750(4) 0.4774(3) 0.0294(8) Uani 1 1 d .
C15 C 0.8245(4) 0.4695(3) 0.4276(3) 0.0259(7) Uani 1 1 d .
C16 C 0.7923(4) 0.3584(4) 0.4590(3) 0.0314(8) Uani 1 1 d .
H16 H 0.7451 0.3526 0.5121 0.038 Uiso 1 1 calc R
C17 C 0.8293(4) 0.2568(4) 0.4127(3) 0.0316(9) Uani 1 1 d .
C18 C 0.9024(4) 0.2683(4) 0.3341(3) 0.0303(8) Uani 1 1 d .
H18 H 0.9272 0.2003 0.3018 0.036 Uiso 1 1 calc R
C19 C 0.9384(4) 0.3788(3) 0.3037(3) 0.0264(7) Uani 1 1 d .
C20 C 0.8984(4) 0.4801(3) 0.3505(3) 0.0273(8) Uani 1 1 d .
H20 H 0.9214 0.5544 0.3299 0.033 Uiso 1 1 calc R
C21 C 1.0181(4) 0.3879(4) 0.2200(3) 0.0298(8) Uani 1 1 d .
C22 C 0.7922(5) 0.1371(4) 0.4452(4) 0.0372(10) Uani 1 1 d .
C23 C 0.8615(7) 0.0580(5) 0.4360(5) 0.072(2) Uani 1 1 d .
H23 H 0.9345 0.0757 0.4058 0.087 Uiso 1 1 calc R
C24 C 0.8248(7) -0.0493(5) 0.4711(5) 0.0648(17) Uani 1 1 d .
H24 H 0.8743 -0.1022 0.4614 0.078 Uiso 1 1 calc R
C25 C 0.6525(7) -0.0106(6) 0.5174(6) 0.080(2) Uani 1 1 d .
H25 H 0.5764 -0.0348 0.5428 0.096 Uiso 1 1 calc R
C26 C 0.6814(7) 0.0977(6) 0.4829(6) 0.079(2) Uani 1 1 d .
H26 H 0.6250 0.1434 0.4854 0.094 Uiso 1 1 calc R
H1A H 0.373(5) 1.433(3) 1.230(5) 0.118 Uiso 1 1 d D
H1B H 0.402(4) 1.551(3) 1.210(5) 0.118 Uiso 1 1 d D
H2A H 0.005(4) 1.323(8) 0.888(2) 0.118 Uiso 1 1 d D
H2B H -0.071(4) 1.339(7) 0.962(3) 0.118 Uiso 1 1 d D
H3A H 0.877(5) 0.806(3) 0.745(4) 0.118 Uiso 1 1 d D
H3B H 0.891(5) 0.9206(15) 0.721(4) 0.118 Uiso 1 1 d D
H4A H 0.446(5) 0.582(3) 0.449(4) 0.118 Uiso 1 1 d D
H4B H 0.499(5) 0.668(6) 0.3953(19) 0.118 Uiso 1 1 d D
H13B H 0.884(8) 0.337(3) 0.705(5) 0.118 Uiso 1 1 d D
H13A H 0.818(8) 0.208(5) 0.651(3) 0.118 Uiso 1 1 d D
H14B H 0.675(4) 0.195(3) 0.784(7) 0.118 Uiso 1 1 d D
H14A H 0.643(6) 0.064(4) 0.764(7) 0.118 Uiso 1 1 d D
H15A H 0.513(6) 0.226(5) 0.735(7) 0.118 Uiso 1 1 d D
H15B H 0.3955(11) 0.248(6) 0.723(7) 0.118 Uiso 1 1 d D
H16B H 0.237(8) 0.346(4) 0.798(4) 0.118 Uiso 1 1 d D
H16A H 0.233(9) 0.302(6) 0.691(3) 0.118 Uiso 1 1 d D
H17A H 0.068(2) 0.140(7) 0.766(7) 0.118 Uiso 1 1 d D
H17B H -0.058(6) 0.141(8) 0.741(7) 0.118 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
O1 Mn1 O2 175.30(15) . .
O1 Mn1 O6 90.40(13) . 1_565
O2 Mn1 O6 91.68(16) . 1_565
O1 Mn1 N1 85.81(14) . .
O2 Mn1 N1 89.76(14) . .
O6 Mn1 N1 135.76(12) 1_565 .
O1 Mn1 O8 90.65(14) . 1_466
O2 Mn1 O8 90.74(15) . 1_466
O6 Mn1 O8 136.47(11) 1_565 1_466
N1 Mn1 O8 87.70(11) . 1_466
O1 Mn1 O7 97.31(15) . 1_466
O2 Mn1 O7 87.18(13) . 1_466
O6 Mn1 O7 80.91(11) 1_565 1_466
N1 Mn1 O7 143.30(11) . 1_466
O8 Mn1 O7 55.81(10) 1_466 1_466
O1 Mn1 O5 93.44(15) . 1_565
O2 Mn1 O5 84.34(14) . 1_565
O6 Mn1 O5 54.73(10) 1_565 1_565
N1 Mn1 O5 81.48(11) . 1_565
O8 Mn1 O5 168.11(10) 1_466 1_565
O7 Mn1 O5 134.38(10) 1_466 1_565
O3 Mn2 O4 176.67(13) . .
O3 Mn2 O11 90.82(13) . .
O4 Mn2 O11 92.30(14) . .
O3 Mn2 N2 88.54(14) . 1_565
O4 Mn2 N2 88.43(14) . 1_565
O11 Mn2 N2 135.35(12) . 1_565
O3 Mn2 O9 92.32(14) . .
O4 Mn2 O9 89.19(12) . .
O11 Mn2 O9 83.54(11) . .
N2 Mn2 O9 141.10(12) 1_565 .
O3 Mn2 O10 89.99(14) . .
O4 Mn2 O10 88.39(14) . .
O11 Mn2 O10 139.65(11) . .
N2 Mn2 O10 85.00(12) 1_565 .
O9 Mn2 O10 56.12(10) . .
O3 Mn2 O12 91.03(14) . .
O4 Mn2 O12 89.81(13) . .
O11 Mn2 O12 54.82(10) . .
N2 Mn2 O12 80.55(11) 1_565 .
O9 Mn2 O12 138.27(10) . .
O10 Mn2 O12 165.48(10) . .
C5 N1 C1 116.2(3) . .
C5 N1 Mn1 123.2(3) . .
C1 N1 Mn1 120.5(3) . .
C24 N2 C25 114.6(4) . .
C24 N2 Mn2 124.5(3) . 1_545
C25 N2 Mn2 120.7(3) . 1_545
C12 O5 Mn1 86.5(2) . 1_545
C12 O6 Mn1 98.6(2) . 1_545
C21 O7 Mn1 90.9(2) . 1_644
C21 O8 Mn1 92.8(2) . 1_644
C13 O9 Mn2 92.1(2) . .
C13 O10 Mn2 90.3(2) . .
C14 O11 Mn2 99.0(2) . .
C14 O12 Mn2 84.8(2) . .
N1 C1 C2 123.4(4) . .
C1 C2 C3 120.6(4) . .
C4 C3 C2 116.3(4) . .
C4 C3 C6 122.1(3) . .
C2 C3 C6 121.6(3) . .
C3 C4 C5 119.7(4) . .
N1 C5 C4 123.8(4) . .
C11 C6 C7 118.1(3) . .
C11 C6 C3 122.1(3) . .
C7 C6 C3 119.9(3) . .
C8 C7 C6 121.1(3) . .
C7 C8 C9 119.8(3) . .
C7 C8 C12 118.8(3) . .
C9 C8 C12 121.4(3) . .
C8 C9 C10 120.2(3) . .
C11 C10 C9 119.3(3) . .
C11 C10 C13 119.7(3) . .
C9 C10 C13 121.0(3) . .
C6 C11 C10 121.5(3) . .
O5 C12 O6 120.3(3) . .
O5 C12 C8 120.3(4) . .
O6 C12 C8 119.4(3) . .
O9 C13 O10 121.5(4) . .
O9 C13 C10 119.5(3) . .
O10 C13 C10 119.1(3) . .
O12 C14 O11 121.4(3) . .
O12 C14 C15 119.5(3) . .
O11 C14 C15 119.1(3) . .
C20 C15 C16 119.5(3) . .
C20 C15 C14 121.4(3) . .
C16 C15 C14 119.1(3) . .
C17 C16 C15 121.3(4) . .
C16 C17 C18 118.5(3) . .
C16 C17 C22 120.9(3) . .
C18 C17 C22 120.5(3) . .
C19 C18 C17 121.2(3) . .
C18 C19 C20 119.4(3) . .
C18 C19 C21 119.6(3) . .
C20 C19 C21 120.9(3) . .
C15 C20 C19 120.0(3) . .
O7 C21 O8 120.4(4) . .
O7 C21 C19 120.4(3) . .
O8 C21 C19 119.1(3) . .
C23 C22 C26 115.1(4) . .
C23 C22 C17 123.2(4) . .
C26 C22 C17 121.6(4) . .
C22 C23 C24 120.6(5) . .
N2 C24 C23 125.1(5) . .
N2 C25 C26 123.6(5) . .
C22 C26 C25 120.4(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.146(4) .
Mn1 O2 2.202(4) .
Mn1 O6 2.226(3) 1_565
Mn1 N1 2.281(3) .
Mn1 O8 2.316(3) 1_466
Mn1 O7 2.362(3) 1_466
Mn1 O5 2.496(3) 1_565
Mn2 O3 2.168(4) .
Mn2 O4 2.181(4) .
Mn2 O11 2.216(3) .
Mn2 N2 2.300(3) 1_565
Mn2 O9 2.314(3) .
Mn2 O10 2.349(3) .
Mn2 O12 2.526(3) .
N1 C5 1.333(5) .
N1 C1 1.345(5) .
N2 C24 1.288(6) .
N2 C25 1.329(7) .
N2 Mn2 2.300(3) 1_545
O5 C12 1.250(5) .
O5 Mn1 2.496(3) 1_545
O6 C12 1.268(5) .
O6 Mn1 2.226(3) 1_545
O7 C21 1.258(5) .
O7 Mn1 2.362(3) 1_644
O8 C21 1.265(5) .
O8 Mn1 2.316(3) 1_644
O9 C13 1.255(5) .
O10 C13 1.261(5) .
O11 C14 1.265(5) .
O12 C14 1.258(5) .
C1 C2 1.381(6) .
C2 C3 1.390(6) .
C3 C4 1.387(5) .
C3 C6 1.487(5) .
C4 C5 1.399(5) .
C6 C11 1.388(5) .
C6 C7 1.408(5) .
C7 C8 1.386(5) .
C8 C9 1.390(5) .
C8 C12 1.501(5) .
C9 C10 1.396(5) .
C10 C11 1.396(5) .
C10 C13 1.507(5) .
C14 C15 1.506(5) .
C15 C20 1.389(5) .
C15 C16 1.396(5) .
C16 C17 1.383(5) .
C17 C18 1.400(5) .
C17 C22 1.494(5) .
C18 C19 1.383(5) .
C19 C20 1.402(5) .
C19 C21 1.502(5) .
C22 C23 1.350(7) .
C22 C26 1.364(7) .
C23 C24 1.387(7) .
C25 C26 1.390(7) .
