#------------------------------------------------------------------------------
#$Date: 2023-12-24 02:55:46 +0200 (Sun, 24 Dec 2023) $
#$Revision: 288539 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/62/4506208.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_4506208
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            'C28 H20 Mn3 N2 O14'
_chemical_formula_weight         773.28
_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                 106.23(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.140(2)
_cell_length_b                   17.579(4)
_cell_length_c                   7.8365(16)
_cell_measurement_reflns_used    3263
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8605
_cell_measurement_theta_min      1.9039
_cell_volume                     1473.5(6)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Saturn724 (4x4 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_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  0.0493
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            11064
_diffrn_reflns_theta_full        25.48
_diffrn_reflns_theta_max         25.48
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    1.342
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku/MSC Inc., 2006)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             778
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         2744
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0545
_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)+(0.0829P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1407
_refine_ls_wR_factor_ref         0.1527
_reflns_number_gt                2277
_reflns_number_total             2744
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300237e_si_002.cif
_cod_data_source_block           b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_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        1473.4(5)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4506208
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_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 1.20436(6) 0.07377(4) 0.89354(8) 0.0266(2) Uani 1 1 d D
Mn2 Mn 1.0000 0.0000 0.5000 0.0258(3) Uani 1 2 d S
O1 O 1.0071(3) 0.08956(17) 0.6958(4) 0.0357(8) Uani 1 1 d .
O2 O 1.1036(3) 0.18705(19) 0.8449(5) 0.0484(10) Uani 1 1 d .
O3 O 1.2971(3) 0.0945(2) 0.6944(4) 0.0469(9) Uani 1 1 d .
O4 O 1.1725(3) 0.0418(2) 0.4499(4) 0.0536(10) Uani 1 1 d .
O5 O 0.7274(3) 0.45823(18) 0.5530(5) 0.0514(10) Uani 1 1 d .
O6 O 0.8975(3) 0.43908(19) 0.7705(5) 0.0501(10) Uani 1 1 d .
O7 O 1.0996(4) 0.0503(3) 1.0861(5) 0.0584(11) Uani 1 1 d D
N1 N 0.3590(3) 0.1229(2) 0.1086(5) 0.0307(9) Uani 1 1 d .
C1 C 1.0089(4) 0.1595(3) 0.7385(6) 0.0320(10) Uani 1 1 d .
C2 C 0.8968(4) 0.2077(2) 0.6599(6) 0.0296(10) Uani 1 1 d .
C3 C 0.7862(4) 0.1758(2) 0.5566(6) 0.0301(10) Uani 1 1 d .
H3 H 0.7810 0.1233 0.5413 0.036 Uiso 1 1 calc R
C4 C 0.6829(4) 0.2207(2) 0.4752(5) 0.0273(10) Uani 1 1 d .
C5 C 0.6925(4) 0.2992(2) 0.5025(5) 0.0274(9) Uani 1 1 d .
H5 H 0.6258 0.3304 0.4462 0.033 Uiso 1 1 calc R
C6 C 0.8014(4) 0.3315(2) 0.6134(5) 0.0274(10) Uani 1 1 d .
C7 C 0.9033(4) 0.2858(2) 0.6913(5) 0.0299(10) Uani 1 1 d .
H7 H 0.9759 0.3072 0.7643 0.036 Uiso 1 1 calc R
C8 C 0.8086(4) 0.4152(3) 0.6451(6) 0.0305(10) Uani 1 1 d .
C9 C 0.5681(4) 0.1866(2) 0.3558(5) 0.0284(10) Uani 1 1 d .
C10 C 0.4629(4) 0.2293(3) 0.2738(6) 0.0401(12) Uani 1 1 d .
H10 H 0.4604 0.2807 0.3004 0.048 Uiso 1 1 calc R
C11 C 0.3619(5) 0.1961(3) 0.1531(6) 0.0412(12) Uani 1 1 d .
H11 H 0.2928 0.2262 0.1005 0.049 Uiso 1 1 calc R
C12 C 0.4573(5) 0.0809(3) 0.1906(7) 0.0405(12) Uani 1 1 d .
H12 H 0.4568 0.0294 0.1629 0.049 Uiso 1 1 calc R
C13 C 0.5601(4) 0.1100(3) 0.3149(6) 0.0360(11) Uani 1 1 d .
H13 H 0.6249 0.0777 0.3720 0.043 Uiso 1 1 calc R
C14 C 1.2654(5) 0.0794(3) 0.5353(7) 0.0486(14) Uani 1 1 d .
H14 H 1.3167 0.0983 0.4697 0.058 Uiso 1 1 calc R
H7B H 1.134(4) 0.019(2) 1.168(4) 0.073 Uiso 1 1 d D
H7A H 1.077(5) 0.0891(14) 1.133(5) 0.073 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
O3 Mn1 O5 94.94(15) . 2_746
O3 Mn1 O7 176.71(13) . .
O5 Mn1 O7 85.20(16) 2_746 .
O3 Mn1 N1 93.28(13) . 1_656
O5 Mn1 N1 93.54(13) 2_746 1_656
O7 Mn1 N1 90.00(14) . 1_656
O3 Mn1 O2 92.60(15) . .
O5 Mn1 O2 170.58(14) 2_746 .
O7 Mn1 O2 86.94(16) . .
N1 Mn1 O2 91.65(13) 1_656 .
O3 Mn1 O1 93.03(13) . .
O5 Mn1 O1 117.12(12) 2_746 .
O7 Mn1 O1 83.99(14) . .
N1 Mn1 O1 147.97(13) 1_656 .
O2 Mn1 O1 56.71(11) . .
O6 Mn2 O6 180.00(15) 4_565 2_746
O6 Mn2 O1 82.17(13) 4_565 3_756
O6 Mn2 O1 97.83(13) 2_746 3_756
O6 Mn2 O1 97.83(13) 4_565 .
O6 Mn2 O1 82.17(13) 2_746 .
O1 Mn2 O1 180.00(19) 3_756 .
O6 Mn2 O4 88.29(15) 4_565 .
O6 Mn2 O4 91.71(15) 2_746 .
O1 Mn2 O4 88.68(13) 3_756 .
O1 Mn2 O4 91.32(13) . .
O6 Mn2 O4 91.71(15) 4_565 3_756
O6 Mn2 O4 88.29(15) 2_746 3_756
O1 Mn2 O4 91.32(13) 3_756 3_756
O1 Mn2 O4 88.68(13) . 3_756
O4 Mn2 O4 180.0 . 3_756
C1 O1 Mn2 151.1(3) . .
C1 O1 Mn1 89.8(2) . .
Mn2 O1 Mn1 102.95(12) . .
C1 O2 Mn1 93.3(3) . .
C14 O3 Mn1 130.3(4) . .
C14 O4 Mn2 135.7(3) . .
C8 O5 Mn1 107.3(3) . 2_756
C8 O6 Mn2 161.4(3) . 2_756
C12 N1 C11 117.0(4) . .
C12 N1 Mn1 120.7(3) . 1_454
C11 N1 Mn1 122.1(3) . 1_454
O2 C1 O1 120.0(4) . .
O2 C1 C2 120.7(4) . .
O1 C1 C2 119.3(4) . .
C3 C2 C7 119.6(4) . .
C3 C2 C1 121.0(4) . .
C7 C2 C1 119.3(4) . .
C2 C3 C4 121.5(4) . .
C3 C4 C5 118.1(4) . .
C3 C4 C9 121.0(4) . .
C5 C4 C9 120.8(4) . .
C4 C5 C6 120.8(4) . .
C7 C6 C5 120.0(4) . .
C7 C6 C8 119.9(4) . .
C5 C6 C8 120.1(4) . .
C6 C7 C2 119.8(4) . .
O5 C8 O6 122.6(4) . .
O5 C8 C6 120.4(4) . .
O6 C8 C6 117.0(4) . .
C13 C9 C10 115.3(4) . .
C13 C9 C4 121.9(4) . .
C10 C9 C4 122.7(4) . .
C11 C10 C9 120.6(4) . .
N1 C11 C10 122.9(4) . .
N1 C12 C13 123.0(4) . .
C12 C13 C9 120.9(4) . .
O3 C14 O4 128.1(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O3 2.130(4) .
Mn1 O5 2.168(3) 2_746
Mn1 O7 2.190(4) .
Mn1 N1 2.220(4) 1_656
Mn1 O2 2.266(3) .
Mn1 O1 2.325(3) .
Mn2 O6 2.130(3) 4_565
Mn2 O6 2.130(3) 2_746
Mn2 O1 2.184(3) 3_756
Mn2 O1 2.184(3) .
Mn2 O4 2.192(4) .
Mn2 O4 2.192(4) 3_756
O1 C1 1.273(5) .
O2 C1 1.245(5) .
O3 C14 1.227(6) .
O4 C14 1.253(6) .
O5 C8 1.244(5) .
O5 Mn1 2.168(3) 2_756
O6 C8 1.257(5) .
O6 Mn2 2.130(3) 2_756
N1 C12 1.329(6) .
N1 C11 1.331(6) .
N1 Mn1 2.220(3) 1_454
C1 C2 1.492(6) .
C2 C3 1.389(6) .
C2 C7 1.394(6) .
C3 C4 1.394(6) .
C4 C5 1.396(6) .
C4 C9 1.484(6) .
C5 C6 1.399(6) .
C6 C7 1.386(6) .
C6 C8 1.492(6) .
C9 C13 1.381(6) .
C9 C10 1.389(6) .
C10 C11 1.381(6) .
C12 C13 1.378(6) .
