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#$Date: 2019-11-23 06:46:27 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232356 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/75/4347515.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_4347515
loop_
_publ_author_name
'Magott, Michał'
'Tomkowiak, Hanna'
'Katrusiak, Andrzej'
'Nitek, Wojciech'
'Sieklucka, Barbara'
'Pinkowicz, Dawid'
_publ_section_title
;
 Two Cyanide-Bridged Mn(II)-Nb(IV) Coordination Chain Ferrimagnets
 Promoted by Interchain Ferromagnetic Interactions.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5281
_journal_page_last               5286
_journal_paper_doi               10.1021/acs.inorgchem.6b00269
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C28 H23 Mn2 N12 Nb O9'
_chemical_formula_weight         874.37
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   riding
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.700(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.530(5)
_cell_length_b                   16.296(5)
_cell_length_c                   23.221(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3751(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  CCD
_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  0.1106
_diffrn_reflns_av_sigmaI/netI    0.1076
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            27976
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    1.027
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.293
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         8601
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.1286
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0657P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1470
_reflns_number_gt                4670
_reflns_number_total             8601
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b00269_si_002.cif
_cod_data_source_block           dp027a
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4347515
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
Nb Nb 0.39033(4) -0.12443(3) -0.278048(18) 0.02636(13) Uani 1 1 d .
Mn1 Mn 0.30127(7) -0.38704(5) -0.15825(3) 0.02910(19) Uani 1 1 d .
Mn2 Mn 0.70166(7) -0.35496(5) -0.34725(3) 0.0302(2) Uani 1 1 d .
O11 O 0.1465(3) -0.3787(2) -0.25384(15) 0.0427(9) Uani 1 1 d D
H11A H 0.1805 -0.3530 -0.2816 0.064 Uiso 1 1 d RD
H11B H 0.1573 -0.4353 -0.2589 0.064 Uiso 1 1 d RD
O12 O 0.1443(4) -0.4728(2) -0.14740(16) 0.0514(10) Uani 1 1 d .
H12A H 0.1057 -0.4664 -0.1165 0.077 Uiso 1 1 d R
H12B H 0.0798 -0.5013 -0.1788 0.077 Uiso 1 1 d R
O21 O 0.8719(4) -0.3232(3) -0.26430(18) 0.0602(12) Uani 1 1 d D
O22 O 0.8437(4) -0.4490(2) -0.36327(17) 0.0503(10) Uani 1 1 d D
H22A H 0.8712 -0.4938 -0.3362 0.075 Uiso 1 1 d RD
H22B H 0.9031 -0.4546 -0.3862 0.075 Uiso 1 1 d RD
N1 N 0.6905(5) -0.1191(3) -0.1620(2) 0.0575(14) Uani 1 1 d .
N2 N 0.5933(4) -0.2546(3) -0.32159(19) 0.0393(11) Uani 1 1 d .
N3 N 0.2033(5) -0.2852(3) -0.3566(2) 0.0468(12) Uani 1 1 d .
N4 N 0.4001(5) -0.2829(3) -0.1836(2) 0.0487(12) Uani 1 1 d .
N5 N 0.2044(5) -0.0407(4) -0.4146(3) 0.0713(18) Uani 1 1 d .
N6 N 0.0762(6) -0.1058(4) -0.2673(3) 0.086(2) Uani 1 1 d .
N7 N 0.5902(4) 0.0138(3) -0.31632(18) 0.0371(10) Uani 1 1 d .
N8 N 0.3680(5) 0.0467(3) -0.1983(2) 0.0477(12) Uani 1 1 d .
N101 N 0.4402(4) -0.3893(2) -0.06148(17) 0.0308(10) Uani 1 1 d .
N107 N 0.2161(4) -0.2998(3) -0.10524(17) 0.0338(10) Uani 1 1 d .
N201 N 0.5508(4) -0.3746(3) -0.44153(18) 0.0343(9) Uani 1 1 d .
N207 N 0.7712(4) -0.2803(3) -0.41310(18) 0.0338(10) Uani 1 1 d .
C1 C 0.5906(5) -0.1199(3) -0.2003(2) 0.0382(12) Uani 1 1 d .
C2 C 0.5264(5) -0.2090(3) -0.3081(2) 0.0309(11) Uani 1 1 d .
C3 C 0.2648(5) -0.2300(3) -0.3327(2) 0.0348(12) Uani 1 1 d .
C4 C 0.3981(5) -0.2262(3) -0.2124(2) 0.0367(12) Uani 1 1 d .
C5 C 0.2694(6) -0.0682(4) -0.3685(3) 0.0445(14) Uani 1 1 d .
C6 C 0.1814(6) -0.1151(4) -0.2705(3) 0.0534(16) Uani 1 1 d .
C7 C 0.5242(5) -0.0338(3) -0.3038(2) 0.0297(11) Uani 1 1 d .
C8 C 0.3777(5) -0.0096(3) -0.2251(2) 0.0385(13) Uani 1 1 d .
C102 C 0.5591(5) -0.4283(3) -0.0425(2) 0.0372(12) Uani 1 1 d .
H102 H 0.5883 -0.4541 -0.0715 0.045 Uiso 1 1 calc R
C103 C 0.6403(6) -0.4318(3) 0.0179(3) 0.0458(14) Uani 1 1 d .
H103 H 0.7228 -0.4590 0.0295 0.055 Uiso 1 1 calc R
C104 C 0.5960(6) -0.3940(3) 0.0607(2) 0.0450(15) Uani 1 1 d .
H104 H 0.6470 -0.3966 0.1020 0.054 Uiso 1 1 calc R
C105 C 0.4767(6) -0.3529(3) 0.0416(2) 0.0414(14) Uani 1 1 d .
H105 H 0.4471 -0.3261 0.0701 0.050 Uiso 1 1 calc R
C106 C 0.3989(5) -0.3505(3) -0.0195(2) 0.0325(12) Uani 1 1 d .
C108 C 0.1098(6) -0.2515(4) -0.1296(3) 0.0475(14) Uani 1 1 d .
H108 H 0.0721 -0.2492 -0.1720 0.057 Uiso 1 1 calc R
C109 C 0.0526(6) -0.2049(4) -0.0955(3) 0.0579(17) Uani 1 1 d .
H109 H -0.0215 -0.1716 -0.1142 0.069 Uiso 1 1 calc R
C110 C 0.1078(6) -0.2088(4) -0.0331(3) 0.0547(16) Uani 1 1 d .
H110 H 0.0700 -0.1789 -0.0088 0.066 Uiso 1 1 calc R
C111 C 0.2183(6) -0.2566(4) -0.0068(3) 0.0462(14) Uani 1 1 d .
H111 H 0.2567 -0.2594 0.0356 0.055 Uiso 1 1 calc R
C112 C 0.2739(5) -0.3017(3) -0.0440(2) 0.0337(12) Uani 1 1 d .
C202 C 0.4394(5) -0.4198(3) -0.4521(3) 0.0426(13) Uani 1 1 d .
H202 H 0.4191 -0.4409 -0.4190 0.051 Uiso 1 1 calc R
C203 C 0.3527(6) -0.4363(4) -0.5110(3) 0.0550(16) Uani 1 1 d .
H203 H 0.2748 -0.4671 -0.5174 0.066 Uiso 1 1 calc R
C204 C 0.3848(6) -0.4061(4) -0.5593(3) 0.0532(16) Uani 1 1 d .
H204 H 0.3303 -0.4176 -0.5992 0.064 Uiso 1 1 calc R
C205 C 0.4985(6) -0.3586(4) -0.5484(2) 0.0473(15) Uani 1 1 d .
H205 H 0.5202 -0.3370 -0.5809 0.057 Uiso 1 1 calc R
C206 C 0.5800(5) -0.3431(3) -0.4892(2) 0.0340(12) Uani 1 1 d .
C208 C 0.8786(5) -0.2310(3) -0.3971(3) 0.0435(14) Uani 1 1 d .
H208 H 0.9253 -0.2233 -0.3557 0.052 Uiso 1 1 calc R
C209 C 0.9240(6) -0.1912(4) -0.4383(3) 0.0543(16) Uani 1 1 d .
H209 H 0.9985 -0.1567 -0.4254 0.065 Uiso 1 1 calc R
C210 C 0.8557(6) -0.2040(4) -0.4995(3) 0.0584(18) Uani 1 1 d .
H210 H 0.8856 -0.1790 -0.5286 0.070 Uiso 1 1 calc R
C211 C 0.7441(6) -0.2535(4) -0.5180(3) 0.0470(14) Uani 1 1 d .
H211 H 0.6968 -0.2616 -0.5593 0.056 Uiso 1 1 calc R
C212 C 0.7024(5) -0.2916(3) -0.4731(2) 0.0335(12) Uani 1 1 d .
O1 O 0.0177(4) -0.4104(3) -0.42495(17) 0.0507(10) Uani 1 1 d .
O2 O -0.0997(4) -0.0406(3) -0.2116(2) 0.0697(13) Uani 1 1 d .
O3 O 0.8530(5) -0.0454(3) -0.04961(18) 0.0680(13) Uani 1 1 d .
O4 O 0.0470(5) -0.4482(4) -0.0537(3) 0.1004(19) Uani 1 1 d .
O5 O 0.7524(6) -0.3249(4) -0.1723(2) 0.110(2) Uani 1 1 d .
H21A H 0.957(3) -0.346(3) -0.255(2) 0.034(14) 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 0.0030 0.0020 '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'
Mn Mn 0.3370 0.7280 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nb Nb -2.0730 0.6220 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 '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
C4 Nb C5 144.8(2) . .
C4 Nb C7 141.57(18) . .
C5 Nb C7 72.19(18) . .
C4 Nb C2 82.93(18) . .
C5 Nb C2 100.24(19) . .
C7 Nb C2 78.44(17) . .
C4 Nb C1 70.81(19) . .
C5 Nb C1 144.17(19) . .
C7 Nb C1 72.11(18) . .
C2 Nb C1 75.53(19) . .
C4 Nb C8 103.79(19) . .
C5 Nb C8 93.0(2) . .
C7 Nb C8 76.08(18) . .
C2 Nb C8 146.04(18) . .
C1 Nb C8 75.5(2) . .
C4 Nb C6 79.1(2) . .
C5 Nb C6 77.7(2) . .
C7 Nb C6 133.2(2) . .
C2 Nb C6 142.7(2) . .
C1 Nb C6 127.0(2) . .
C8 Nb C6 70.6(2) . .
C4 Nb C3 72.55(18) . .
C5 Nb C3 75.41(19) . .
C7 Nb C3 130.10(17) . .
C2 Nb C3 71.15(18) . .
C1 Nb C3 132.66(19) . .
C8 Nb C3 142.78(18) . .
C6 Nb C3 72.40(19) . .
N7 Mn1 N4 99.40(18) 2_644 .
N7 Mn1 N101 91.99(15) 2_644 .
N4 Mn1 N101 94.26(16) . .
N7 Mn1 O12 92.43(16) 2_644 .
N4 Mn1 O12 162.84(18) . .
N101 Mn1 O12 97.73(14) . .
N7 Mn1 N107 163.67(15) 2_644 .
N4 Mn1 N107 88.28(17) . .
N101 Mn1 N107 72.97(15) . .
O12 Mn1 N107 83.56(15) . .
N7 Mn1 O11 92.81(15) 2_644 .
N4 Mn1 O11 86.57(16) . .
N101 Mn1 O11 174.93(14) . .
O12 Mn1 O11 80.44(13) . .
N107 Mn1 O11 102.08(14) . .
N8 Mn2 N2 97.20(17) 2_644 .
N8 Mn2 O21 93.21(18) 2_644 .
N2 Mn2 O21 86.09(17) . .
N8 Mn2 N201 97.16(17) 2_644 .
N2 Mn2 N201 96.28(16) . .
O21 Mn2 N201 168.97(16) . .
N8 Mn2 O22 86.06(17) 2_644 .
N2 Mn2 O22 170.77(16) . .
O21 Mn2 O22 85.10(15) . .
N201 Mn2 O22 91.86(15) . .
N8 Mn2 N207 164.40(17) 2_644 .
N2 Mn2 N207 95.70(16) . .
O21 Mn2 N207 96.38(17) . .
N201 Mn2 N207 72.69(15) . .
O22 Mn2 N207 82.55(15) . .
Mn1 O11 H11A 112.6 . .
Mn1 O11 H11B 89.2 . .
H11A O11 H11B 105.2 . .
Mn1 O12 H12A 122.8 . .
Mn1 O12 H12B 126.3 . .
H12A O12 H12B 105.1 . .
Mn2 O21 H21A 123(3) . .
Mn2 O22 H22A 119.2 . .
Mn2 O22 H22B 138.9 . .
H22A O22 H22B 100.7 . .
C2 N2 Mn2 172.2(4) . .
C4 N4 Mn1 151.5(5) . .
C7 N7 Mn1 174.2(4) . 2_654
C8 N8 Mn2 165.9(5) . 2_654
C102 N101 C106 118.5(4) . .
C102 N101 Mn1 124.2(3) . .
C106 N101 Mn1 117.2(3) . .
C108 N107 C112 118.6(4) . .
C108 N107 Mn1 125.0(3) . .
C112 N107 Mn1 116.2(3) . .
C202 N201 C206 119.2(4) . .
C202 N201 Mn2 123.1(3) . .
C206 N201 Mn2 117.6(3) . .
C208 N207 C212 118.7(4) . .
C208 N207 Mn2 125.0(4) . .
C212 N207 Mn2 116.2(3) . .
N1 C1 Nb 178.7(6) . .
N2 C2 Nb 176.5(4) . .
N3 C3 Nb 175.7(4) . .
N4 C4 Nb 173.6(5) . .
N5 C5 Nb 178.0(5) . .
N6 C6 Nb 176.2(6) . .
N7 C7 Nb 178.1(4) . .
N8 C8 Nb 177.9(5) . .
N101 C102 C103 123.1(5) . .
N101 C102 H102 118.4 . .
C103 C102 H102 118.4 . .
C104 C103 C102 118.1(5) . .
C104 C103 H103 121.0 . .
C102 C103 H103 121.0 . .
C105 C104 C103 119.1(5) . .
C105 C104 H104 120.5 . .
C103 C104 H104 120.5 . .
C104 C105 C106 120.8(5) . .
C104 C105 H105 119.6 . .
C106 C105 H105 119.6 . .
N101 C106 C105 120.3(5) . .
N101 C106 C112 115.9(4) . .
C105 C106 C112 123.6(5) . .
N107 C108 C109 123.5(5) . .
N107 C108 H108 118.2 . .
C109 C108 H108 118.2 . .
C110 C109 C108 118.2(6) . .
C110 C109 H109 120.9 . .
C108 C109 H109 120.9 . .
C111 C110 C109 119.7(5) . .
C111 C110 H110 120.2 . .
C109 C110 H110 120.2 . .
C110 C111 C112 119.6(5) . .
C110 C111 H111 120.2 . .
C112 C111 H111 120.2 . .
N107 C112 C111 120.3(5) . .
N107 C112 C106 116.4(4) . .
C111 C112 C106 123.2(5) . .
N201 C202 C203 122.2(5) . .
N201 C202 H202 118.9 . .
C203 C202 H202 118.9 . .
C204 C203 C202 118.3(6) . .
C204 C203 H203 120.8 . .
C202 C203 H203 120.8 . .
C203 C204 C205 119.5(6) . .
C203 C204 H204 120.3 . .
C205 C204 H204 120.3 . .
C206 C205 C204 119.9(5) . .
C206 C205 H205 120.0 . .
C204 C205 H205 120.0 . .
N201 C206 C205 120.8(5) . .
N201 C206 C212 115.4(4) . .
C205 C206 C212 123.7(5) . .
N207 C208 C209 123.6(6) . .
N207 C208 H208 118.2 . .
C209 C208 H208 118.2 . .
C208 C209 C210 117.8(6) . .
C208 C209 H209 121.1 . .
C210 C209 H209 121.1 . .
C211 C210 C209 120.5(5) . .
C211 C210 H210 119.8 . .
C209 C210 H210 119.8 . .
C210 C211 C212 118.6(5) . .
C210 C211 H211 120.7 . .
C212 C211 H211 120.7 . .
N207 C212 C211 120.8(5) . .
N207 C212 C206 117.3(4) . .
C211 C212 C206 121.8(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nb C4 2.235(5) .
Nb C5 2.251(6) .
Nb C7 2.257(5) .
Nb C2 2.261(5) .
Nb C1 2.268(5) .
Nb C8 2.268(5) .
Nb C6 2.270(6) .
Nb C3 2.277(6) .
Mn1 N7 2.172(4) 2_644
Mn1 N4 2.173(5) .
Mn1 N101 2.230(4) .
Mn1 O12 2.242(4) .
Mn1 N107 2.255(4) .
Mn1 O11 2.272(3) .
Mn2 N8 2.179(4) 2_644
Mn2 N2 2.188(4) .
Mn2 O21 2.205(4) .
Mn2 N201 2.253(4) .
Mn2 O22 2.258(4) .
Mn2 N207 2.261(4) .
O11 H11A 0.9350 .
O11 H11B 0.9420 .
O12 H12A 0.9415 .
O12 H12B 0.9351 .
O21 H21A 0.926(19) .
O22 H22A 0.9431 .
O22 H22B 0.9527 .
N1 C1 1.126(6) .
N2 C2 1.139(6) .
N3 C3 1.137(6) .
N4 C4 1.137(6) .
N5 C5 1.150(7) .
N6 C6 1.145(7) .
N7 C7 1.143(6) .
N7 Mn1 2.172(4) 2_654
N8 C8 1.132(6) .
N8 Mn2 2.179(4) 2_654
N101 C102 1.339(6) .
N101 C106 1.351(6) .
N107 C108 1.328(7) .
N107 C112 1.346(6) .
N201 C202 1.335(6) .
N201 C206 1.347(6) .
N207 C208 1.334(6) .
N207 C212 1.349(6) .
C102 C103 1.376(7) .
C102 H102 0.9300 .
C103 C104 1.376(8) .
C103 H103 0.9300 .
C104 C105 1.360(8) .
C104 H104 0.9300 .
C105 C106 1.379(7) .
C105 H105 0.9300 .
C106 C112 1.478(7) .
C108 C109 1.375(8) .
C108 H108 0.9300 .
C109 C110 1.367(8) .
C109 H109 0.9300 .
C110 C111 1.363(8) .
C110 H110 0.9300 .
C111 C112 1.402(7) .
C111 H111 0.9300 .
C202 C203 1.391(8) .
C202 H202 0.9300 .
C203 C204 1.367(8) .
C203 H203 0.9300 .
C204 C205 1.375(8) .
C204 H204 0.9300 .
C205 C206 1.376(7) .
C205 H205 0.9300 .
C206 C212 1.477(7) .
C208 C209 1.368(8) .
C208 H208 0.9300 .
C209 C210 1.375(9) .
C209 H209 0.9300 .
C210 C211 1.369(8) .
C210 H210 0.9300 .
C211 C212 1.404(7) .
C211 H211 0.9300 .
