#------------------------------------------------------------------------------
#$Date: 2025-08-21 15:03:24 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/02/77/7027790.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_7027790
loop_
_publ_author_name
'Tong, Ming-Liang'
'Lee, Hung Kay'
'Chen, Xiao-Ming'
'Huang, Rong-Bin'
'Mak, Thomas C. W.'
_publ_section_title
;
 A novel three-dimensional triangular organic--inorganic hybrid network
 self-assembled by mononuclear [Mn(4,4′-bipyridine)2(H2O)4]2+
 cations and rich solvate 4,4′-bipyridine molecules through
 hydrogen-bonding and π--π interactions †
;
_journal_issue                   21
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3657
_journal_paper_doi               10.1039/a907111c
_journal_year                    1999
_chemical_formula_sum            'C60 H56 Cl2 Mn N12 O12'
_chemical_formula_weight         1263.01
_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                63.78(3)
_cell_angle_beta                 87.60(3)
_cell_angle_gamma                81.30(3)
_cell_formula_units_Z            1
_cell_length_a                   7.822(2)
_cell_length_b                   14.306(3)
_cell_length_c                   14.919(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1479.9(7)
_computing_cell_refinement       XSCAN
_computing_data_collection       XSCAN
_computing_data_reduction        XSCAN
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       psi-scan
_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  0.0848
_diffrn_reflns_av_sigmaI/netI    0.1416
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5447
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.64
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.387
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.646
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             655
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       0.0086(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         5219
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.915
_refine_ls_R_factor_all          0.1501
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0412P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1358
_reflns_number_gt                2639
_reflns_number_total             5219
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            907111csup1.cif
_cod_data_source_block           mn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0412P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0412P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1479.9(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7027790
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_calc_flag
_atom_site_refinement_flags
Mn1 Mn 0.5000 0.5000 -0.5000 0.0422(3) Uani 1 d S
N11 N 0.4118(4) 0.3576(2) -0.3730(2) 0.0460(8) Uani 1 d .
N12 N 0.2428(5) -0.0985(3) 0.0567(3) 0.0691(11) Uani 1 d .
O1W O 0.4211(4) 0.59230(18) -0.41620(17) 0.0544(7) Uani 1 d .
H1WA H 0.4253 0.6569 -0.4173 0.050 Uiso 1 d R
H1WB H 0.3720 0.5702 -0.3502 0.050 Uiso 1 d R
O2W O 0.2426(3) 0.54728(18) -0.56942(17) 0.0529(7) Uani 1 d .
H2WA H 0.1819 0.5890 -0.5722 0.050 Uiso 1 d R
H2WB H 0.2435 0.5445 -0.6341 0.050 Uiso 1 d R
C10 C 0.2693(5) 0.3587(3) -0.3219(3) 0.0513(11) Uani 1 d .
H10A H 0.1882 0.4227 -0.3458 0.080 Uiso 1 d R
C11 C 0.2319(5) 0.2731(3) -0.2372(3) 0.0533(11) Uani 1 d .
H11A H 0.1294 0.2786 -0.2010 0.080 Uiso 1 d R
C12 C 0.3426(5) 0.1781(3) -0.2033(3) 0.0443(10) Uani 1 d .
C13 C 0.4885(6) 0.1766(3) -0.2579(3) 0.0523(11) Uani 1 d .
H13A H 0.5697 0.1130 -0.2378 0.080 Uiso 1 d R
C14 C 0.5184(5) 0.2664(3) -0.3405(3) 0.0555(12) Uani 1 d .
H14A H 0.6206 0.2636 -0.3777 0.080 Uiso 1 d R
C15 C 0.3067(5) 0.0830(3) -0.1127(3) 0.0465(10) Uani 1 d .
C16 C 0.2113(6) 0.0897(3) -0.0355(3) 0.0581(11) Uani 1 d .
H16A H 0.1667 0.1572 -0.0382 0.080 Uiso 1 d R
C17 C 0.1814(6) -0.0022(4) 0.0466(3) 0.0681(13) Uani 1 d .
H17A H 0.1127 0.0031 0.0994 0.080 Uiso 1 d R
C18 C 0.3730(6) -0.0172(3) -0.1026(3) 0.0575(11) Uani 1 d .
H18A H 0.4428 -0.0253 -0.1539 0.080 Uiso 1 d R
C19 C 0.3365(6) -0.1035(3) -0.0172(4) 0.0687(13) Uani 1 d .
H19A H 0.3816 -0.1724 -0.0110 0.080 Uiso 1 d R
N21 N 0.4098(5) 0.8015(3) -0.4315(3) 0.0675(11) Uani 1 d .
N22 N -0.0359(5) 1.2627(3) -0.4115(3) 0.0598(10) Uani 1 d .
C20 C 0.3329(6) 0.8848(3) -0.5111(3) 0.0707(14) Uani 1 d .
H20A H 0.3361 0.8801 -0.5734 0.080 Uiso 1 d R
C21 C 0.2530(6) 0.9765(3) -0.5100(3) 0.0621(12) Uani 1 d .
H21A H 0.1986 1.0331 -0.5698 0.080 Uiso 1 d R
C22 C 0.2470(5) 0.9874(3) -0.4228(3) 0.0475(10) Uani 1 d .
C23 C 0.3304(6) 0.9025(3) -0.3394(3) 0.0647(13) Uani 1 d .
H23A H 0.3334 0.9062 -0.2768 0.080 Uiso 1 d R
C24 C 0.4071(6) 0.8137(3) -0.3481(4) 0.0699(13) Uani 1 d .
H24A H 0.4615 0.7555 -0.2893 0.080 Uiso 1 d R
C25 C 0.1564(5) 1.0826(3) -0.4171(3) 0.0481(10) Uani 1 d .
C26 C 0.1405(6) 1.1813(3) -0.4999(3) 0.0657(13) Uani 1 d .
H26A H 0.1942 1.1884 -0.5612 0.080 Uiso 1 d R
C27 C 0.0474(6) 1.2669(3) -0.4930(3) 0.0698(14) Uani 1 d .
H27A H 0.0413 1.3345 -0.5499 0.080 Uiso 1 d R
C28 C 0.0717(5) 1.0782(3) -0.3324(3) 0.0546(11) Uani 1 d .
H28A H 0.0780 1.0121 -0.2736 0.080 Uiso 1 d R
C29 C -0.0200(5) 1.1679(3) -0.3323(3) 0.0567(11) Uani 1 d .
H29A H -0.0774 1.1631 -0.2726 0.080 Uiso 1 d R
N31 N 0.2184(4) 0.5463(3) 0.2447(2) 0.0594(9) Uani 1 d .
N32 N 0.2728(5) 0.5301(3) -0.2241(2) 0.0638(10) Uani 1 d .
C30 C 0.2438(6) 0.4558(3) 0.2378(3) 0.0633(12) Uani 1 d .
H30A H 0.2572 0.3922 0.2993 0.080 Uiso 1 d R
C31 C 0.2487(6) 0.4475(3) 0.1492(3) 0.0563(11) Uani 1 d .
H31A H 0.2672 0.3795 0.1495 0.080 Uiso 1 d R
C32 C 0.2264(5) 0.5381(3) 0.0593(3) 0.0423(9) Uani 1 d .
C33 C 0.1964(5) 0.6331(3) 0.0662(3) 0.0514(11) Uani 1 d .
H33A H 0.1768 0.6983 0.0064 0.080 Uiso 1 d R
C34 C 0.1969(5) 0.6330(3) 0.1584(3) 0.0593(12) Uani 1 d .
H34A H 0.1788 0.6995 0.1612 0.080 Uiso 1 d R
C35 C 0.2379(5) 0.5333(3) -0.0378(3) 0.0448(10) Uani 1 d .
C36 C 0.3258(6) 0.4471(3) -0.0471(3) 0.0566(11) Uani 1 d .
H36A H 0.3750 0.3862 0.0112 0.080 Uiso 1 d R
C37 C 0.3396(6) 0.4493(3) -0.1410(3) 0.0649(13) Uani 1 d .
H37A H 0.4034 0.3893 -0.1465 0.080 Uiso 1 d R
C38 C 0.1655(6) 0.6175(3) -0.1249(3) 0.0615(12) Uani 1 d .
H38A H 0.1034 0.6795 -0.1224 0.080 Uiso 1 d R
C39 C 0.1864(6) 0.6110(4) -0.2136(3) 0.0674(13) Uani 1 d .
H39A H 0.1338 0.6693 -0.2728 0.080 Uiso 1 d R
Cl1 Cl 0.21411(18) 0.15264(8) 0.19652(9) 0.0716(4) Uani 1 d .
O1 O 0.2799(4) 0.0433(2) 0.2489(2) 0.0775(10) Uani 1 d .
O2 O 0.3468(6) 0.2047(3) 0.1356(3) 0.1193(16) Uani 1 d .
O3 O 0.1657(5) 0.1967(2) 0.2643(2) 0.0885(11) Uani 1 d .
O4 O 0.0669(6) 0.1657(3) 0.1364(3) 0.1301(17) Uani 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'
Cl Cl 0.1484 0.1585 '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
O2W Mn1 O2W 180.0 . 2_664
O2W Mn1 O1W 90.79(10) . 2_664
O2W Mn1 O1W 89.21(10) 2_664 2_664
O2W Mn1 O1W 89.21(10) . .
O2W Mn1 O1W 90.79(10) 2_664 .
O1W Mn1 O1W 180.0 2_664 .
O2W Mn1 N11 89.61(11) . 2_664
O2W Mn1 N11 90.39(11) 2_664 2_664
O1W Mn1 N11 89.39(10) 2_664 2_664
O1W Mn1 N11 90.61(10) . 2_664
O2W Mn1 N11 90.39(11) . .
O2W Mn1 N11 89.61(11) 2_664 .
O1W Mn1 N11 90.61(10) 2_664 .
O1W Mn1 N11 89.39(10) . .
N11 Mn1 N11 180.0 2_664 .
C10 N11 C14 116.5(3) . .
C10 N11 Mn1 125.5(2) . .
C14 N11 Mn1 117.7(3) . .
C19 N12 C17 116.2(4) . .
Mn1 O1W N32 129.88(13) . .
Mn1 O1W N21 141.17(13) . .
N32 O1W N21 88.95(13) . .
Mn1 O2W N31 115.86(12) . 1_554
Mn1 O2W N22 120.70(12) . 2_574
N31 O2W N22 105.70(13) 1_554 2_574
N11 C10 C11 123.4(4) . .
C10 C11 C12 120.1(4) . .
C13 C12 C11 116.4(3) . .
C13 C12 C15 121.6(3) . .
C11 C12 C15 122.0(4) . .
C12 C13 C14 120.0(3) . .
N11 C14 C13 123.6(4) . .
C16 C15 C18 117.5(4) . .
C16 C15 C12 122.2(3) . .
C18 C15 C12 120.2(4) . .
C15 C16 C17 119.3(4) . .
N12 C17 C16 123.7(4) . .
C19 C18 C15 118.3(4) . .
N12 C19 C18 124.9(4) . .
C24 N21 C20 114.8(4) . .
C24 N21 O1W 118.8(3) . .
C20 N21 O1W 119.9(3) . .
C27 N22 C29 115.9(3) . .
N21 C20 C21 124.5(4) . .
C20 C21 C22 120.3(4) . .
C21 C22 C23 116.1(4) . .
C21 C22 C25 122.2(4) . .
C23 C22 C25 121.7(4) . .
C24 C23 C22 119.2(4) . .
N21 C24 C23 125.1(4) . .
C28 C25 C26 116.4(4) . .
C28 C25 C22 122.0(4) . .
C26 C25 C22 121.5(4) . .
C27 C26 C25 119.6(4) . .
N22 C27 C26 124.1(4) . .
C29 C28 C25 120.1(4) . .
N22 C29 C28 123.9(4) . .
C34 N31 C30 115.7(4) . .
C39 N32 C37 116.0(4) . .
C39 N32 O1W 112.0(3) . .
C37 N32 O1W 124.9(3) . .
N31 C30 C31 124.5(4) . .
C30 C31 C32 119.7(4) . .
C31 C32 C33 116.1(3) . .
C31 C32 C35 121.6(3) . .
C33 C32 C35 122.3(3) . .
C34 C33 C32 119.8(4) . .
N31 C34 C33 124.2(4) . .
C36 C35 C38 116.8(4) . .
C36 C35 C32 121.9(3) . .
C38 C35 C32 121.3(3) . .
C35 C36 C37 119.2(4) . .
N32 C37 C36 123.9(4) . .
C39 C38 C35 119.1(4) . .
N32 C39 C38 124.9(4) . .
O2 Cl1 O3 108.8(2) . .
O2 Cl1 O1 108.1(2) . .
O3 Cl1 O1 110.90(19) . .
O2 Cl1 O4 110.4(3) . .
O3 Cl1 O4 109.4(2) . .
O1 Cl1 O4 109.3(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O2W 2.174(3) .
Mn1 O2W 2.174(3) 2_664
Mn1 O1W 2.199(2) 2_664
Mn1 O1W 2.199(2) .
Mn1 N11 2.263(3) 2_664
Mn1 N11 2.263(3) .
N11 C10 1.326(5) .
N11 C14 1.334(4) .
N12 C19 1.320(5) .
N12 C17 1.331(5) .
O1W N32 2.852(4) .
O1W N21 2.888(4) .
O2W N31 2.794(4) 1_554
O2W N22 2.847(4) 2_574
C10 C11 1.376(5) .
C11 C12 1.387(5) .
C12 C13 1.377(5) .
C12 C15 1.489(5) .
C13 C14 1.375(5) .
C15 C16 1.377(5) .
C15 C18 1.392(5) .
C16 C17 1.389(5) .
C18 C19 1.385(6) .
N21 C24 1.329(5) .
N21 C20 1.336(5) .
N22 C27 1.338(5) .
N22 C29 1.339(5) .
C20 C21 1.372(5) .
C21 C22 1.376(5) .
C22 C23 1.393(5) .
C22 C25 1.473(5) .
C23 C24 1.379(5) .
C25 C28 1.383(5) .
C25 C26 1.397(5) .
C26 C27 1.370(5) .
C28 C29 1.373(5) .
N31 C34 1.329(5) .
N31 C30 1.329(5) .
N32 C39 1.317(5) .
N32 C37 1.323(5) .
C30 C31 1.377(5) .
C31 C32 1.387(5) .
C32 C33 1.391(5) .
C32 C35 1.479(5) .
C33 C34 1.376(5) .
C35 C36 1.378(5) .
C35 C38 1.390(5) .
C36 C37 1.388(5) .
C38 C39 1.368(5) .
Cl1 O2 1.419(4) .
Cl1 O3 1.422(3) .
Cl1 O1 1.425(3) .
Cl1 O4 1.428(4) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168348083
