#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/03/7220378.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_7220378
loop_
_publ_author_name
'Kopotkov, Vyacheslav A.'
'Sasnovskaya, Valentina D.'
'Korchagin, Denis V.'
'Morgunov, Roman B.'
'Aldoshin, Sergey M.'
'Simonov, Sergey V.'
'Zorina, Leokadiya V.'
'Schaniel, Dominik'
'Woike, Theo'
'Yagubskii, Eduard B.'
_publ_section_title
;
 The first photochromic bimetallic assemblies based on Mn(iii) and Mn(ii)
 Schiff-base (salpn, dapsc) complexes and pentacyanonitrosylferrate
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              3866
_journal_paper_doi               10.1039/C5CE00354G
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C77 H80 Mn5 N14 O13, C7 N6, 4(O)'
_chemical_formula_sum            'C84 H80 Mn5 N20 O17'
_chemical_formula_weight         1916.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-02-17 deposited with the CCDC.
2015-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 135.236(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   22.121(2)
_cell_length_b                   17.3201(5)
_cell_length_c                   16.1353(15)
_cell_measurement_reflns_used    2963
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.1618
_cell_measurement_theta_min      2.9515
_cell_volume                     4353.3(15)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8986
_diffrn_reflns_theta_full        26.32
_diffrn_reflns_theta_max         26.32
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    0.784
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prizm
_exptl_crystal_F_000             1970
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.447
_refine_diff_density_min         -0.935
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         4584
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0660
_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)+(0.0983P)²+28.8612P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1791
_refine_ls_wR_factor_ref         0.1894
_reflns_number_gt                3677
_reflns_number_total             4584
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00354g2.cif
_cod_data_source_block           II
_cod_depositor_comments
'Adding full bibliography for 7220377--7220379.cif.'
_cod_original_cell_volume        4353.3(6)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7220378
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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 1.5000 0.5000 0.0000 0.0331(4) Uani 1 4 d SD
Mn2 Mn 1.75379(5) 0.5000 0.46452(7) 0.0166(2) Uani 1 2 d S
Mn3 Mn 1.29294(5) 0.5000 0.05535(7) 0.0165(2) Uani 1 2 d S
O4 O 1.20641(19) 0.42488(18) -0.0438(3) 0.0237(7) Uani 1 1 d .
N5 N 1.6312(3) 0.5000 0.2752(4) 0.0188(10) Uani 1 2 d S
C6 C 1.5822(3) 0.5000 0.1740(5) 0.0166(11) Uani 1 2 d S
O11 O 1.8934(3) 0.5000 0.6552(4) 0.0263(10) Uani 1 2 d S
N3 N 1.3778(2) 0.4153(2) 0.1678(3) 0.0217(8) Uani 1 1 d .
N11 N 1.3481(3) 0.5000 -0.0192(4) 0.0183(10) Uani 1 2 d S
C12 C 1.7934(3) 0.5735(3) 0.3347(4) 0.0256(9) Uani 1 1 d .
H12A H 1.8217 0.6182 0.3354 0.031 Uiso 1 1 calc R
H12B H 1.7328 0.5727 0.2573 0.031 Uiso 1 1 calc R
N4 N 1.7961(2) 0.5838(2) 0.4278(3) 0.0211(7) Uani 1 1 d .
O22 O 1.2537(3) 0.5000 0.1570(4) 0.0317(11) Uani 1 2 d S
O1 O 1.72717(19) 0.57561(18) 0.5197(3) 0.0255(7) Uani 1 1 d .
C16 C 1.8372(5) 0.5000 0.3489(7) 0.0321(15) Uani 1 2 d S
H16A H 1.8969 0.5000 0.4280 0.039 Uiso 1 2 calc SR
H16B H 1.8397 0.5000 0.2901 0.039 Uiso 1 2 calc SR
C17 C 1.2669(3) 0.3215(3) 0.0946(4) 0.0273(10) Uani 1 1 d .
C18 C 1.4710(3) 0.4266(3) 0.2470(4) 0.0284(10) Uani 1 1 d .
H18A H 1.4840 0.4284 0.1996 0.034 Uiso 1 1 calc R
H18B H 1.5020 0.3820 0.3012 0.034 Uiso 1 1 calc R
C19 C 1.1034(4) 0.2587(3) -0.0498(5) 0.0407(13) Uani 1 1 d .
H19A H 1.0472 0.2381 -0.0985 0.049 Uiso 1 1 calc R
C20 C 1.1146(3) 0.3282(3) -0.0799(5) 0.0320(11) Uani 1 1 d .
H20A H 1.0662 0.3545 -0.1491 0.038 Uiso 1 1 calc R
C21 C 1.3536(3) 0.3485(3) 0.1702(4) 0.0278(10) Uani 1 1 d .
H21A H 1.3978 0.3134 0.2282 0.033 Uiso 1 1 calc R
N1 N 1.0395(6) 0.6429(5) 0.6542(10) 0.109(3) Uani 1 1 d D
C23 C 1.1966(3) 0.3601(3) -0.0090(4) 0.0240(9) Uani 1 1 d .
C24 C 1.8249(4) 0.7346(3) 0.7267(4) 0.0468(15) Uani 1 1 d .
H24A H 1.8264 0.7543 0.7831 0.056 Uiso 1 1 calc R
C25 C 1.1728(4) 0.2185(3) 0.0503(6) 0.0409(13) Uani 1 1 d .
H25A H 1.1645 0.1705 0.0695 0.049 Uiso 1 1 calc R
C26 C 1.5029(4) 0.5000 0.3184(6) 0.0327(16) Uani 1 2 d S
H26A H 1.4849 0.5000 0.3598 0.039 Uiso 1 2 calc SR
H26B H 1.5664 0.5000 0.3790 0.039 Uiso 1 2 calc SR
C28 C 1.8245(3) 0.6487(3) 0.4832(4) 0.0261(9) Uani 1 1 d .
H28A H 1.8477 0.6833 0.4660 0.031 Uiso 1 1 calc R
C29 C 1.7763(4) 0.6687(3) 0.6630(4) 0.0376(12) Uani 1 1 d .
H29A H 1.7436 0.6452 0.6741 0.045 Uiso 1 1 calc R
C30 C 1.8249(3) 0.6741(3) 0.5682(4) 0.0283(10) Uani 1 1 d .
C31 C 1.8711(3) 0.7723(3) 0.7106(5) 0.0452(15) Uani 1 1 d .
H31A H 1.9024 0.8180 0.7535 0.054 Uiso 1 1 calc R
C32 C 1.7760(3) 0.6373(3) 0.5820(4) 0.0259(10) Uani 1 1 d .
C33 C 1.8707(3) 0.7424(3) 0.6315(4) 0.0371(12) Uani 1 1 d .
H33A H 1.9017 0.7679 0.6190 0.045 Uiso 1 1 calc R
C34 C 1.2539(4) 0.2493(3) 0.1212(5) 0.0359(12) Uani 1 1 d .
H34A H 1.3018 0.2217 0.1890 0.043 Uiso 1 1 calc R
C36 C 1.0247(5) 0.6838(8) 0.5919(7) 0.100(4) Uani 1 1 d D
C1 C 1.4028(4) 0.5000 -0.0157(5) 0.0180(12) Uani 1 2 d S
C11 C 1.9146(5) 0.5000 0.7612(6) 0.0421(18) Uani 1 2 d S
H11A H 1.9771 0.5000 0.8284 0.063 Uiso 1 2 calc SR
H11B H 1.8906 0.4538 0.7642 0.063 Uiso 0.50 1 calc PR
H11C H 1.8906 0.5462 0.7642 0.063 Uiso 0.50 1 calc PR
C22 C 1.1645(5) 0.5000 0.0972(7) 0.047(2) Uani 1 2 d S
H22A H 1.1623 0.5000 0.1557 0.071 Uiso 1 2 calc SR
H22B H 1.1356 0.4538 0.0478 0.071 Uiso 0.50 1 calc PR
H22C H 1.1356 0.5462 0.0478 0.071 Uiso 0.50 1 calc PR
H11 H 1.931(5) 0.5000 0.664(7) 0.03(2) Uiso 1 2 d S
H22 H 1.287(5) 0.5000 0.230(7) 0.024(19) Uiso 1 2 d S
O1W O 1.0529(3) 0.5000 -0.2627(5) 0.0402(12) Uiso 1 2 d S
O2W O 1.3462(6) 0.5000 0.3892(8) 0.089(2) Uiso 1 2 d S
O8 O 1.5000 0.6693(6) 0.0000 0.0282(12) Uiso 0.50 2 d SPD
N88 N 1.5000 0.5981(4) 0.0000 0.0126(11) Uiso 0.50 2 d SPD
N8 N 1.5000 0.6793(5) 0.0000 0.0282(12) Uiso 0.50 2 d SPD
C77 C 1.5000 0.6135(5) 0.0000 0.0126(11) Uiso 0.50 2 d SPD
C27 C 1.0000 0.7328(9) 0.5000 0.038(3) Uiso 0.50 2 d SP
C39 C 0.9705(11) 0.8129(10) 0.4845(18) 0.084(5) Uiso 0.50 1 d PD
N15 N 0.9747(14) 0.8796(10) 0.484(2) 0.131(7) Uiso 0.50 1 d PD
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
C77 Mn1 N88 0.0 . .
C77 Mn1 C77 180.0 . 5_865
N88 Mn1 C77 180.0 . 5_865
C77 Mn1 N88 180.0 . 5_865
N88 Mn1 N88 180.0 . 5_865
C77 Mn1 N88 0.0 5_865 5_865
C77 Mn1 C6 90.0 . 5_865
N88 Mn1 C6 90.0 . 5_865
C77 Mn1 C6 90.0 5_865 5_865
N88 Mn1 C6 90.0 5_865 5_865
C77 Mn1 C6 90.0 . .
N88 Mn1 C6 90.0 . .
C77 Mn1 C6 90.0 5_865 .
N88 Mn1 C6 90.0 5_865 .
C6 Mn1 C6 180.0(3) 5_865 .
C77 Mn1 C1 90.0 . .
N88 Mn1 C1 90.0 . .
C77 Mn1 C1 90.0 5_865 .
N88 Mn1 C1 90.0 5_865 .
C6 Mn1 C1 89.9(2) 5_865 .
C6 Mn1 C1 90.1(2) . .
C77 Mn1 C1 90.0 . 5_865
N88 Mn1 C1 90.0 . 5_865
C77 Mn1 C1 90.0 5_865 5_865
N88 Mn1 C1 90.0 5_865 5_865
C6 Mn1 C1 90.1(2) 5_865 5_865
C6 Mn1 C1 89.9(2) . 5_865
C1 Mn1 C1 180.0(3) . 5_865
O1 Mn2 O1 87.33(19) 6_565 .
O1 Mn2 N4 90.24(14) 6_565 6_565
O1 Mn2 N4 172.58(14) . 6_565
O1 Mn2 N4 172.58(14) 6_565 .
O1 Mn2 N4 90.24(14) . .
N4 Mn2 N4 91.3(2) 6_565 .
O1 Mn2 N5 99.36(13) 6_565 .
O1 Mn2 N5 99.36(13) . .
N4 Mn2 N5 87.95(13) 6_565 .
N4 Mn2 N5 87.95(13) . .
O1 Mn2 O11 86.73(13) 6_565 .
O1 Mn2 O11 86.73(13) . .
N4 Mn2 O11 86.13(13) 6_565 .
N4 Mn2 O11 86.13(13) . .
N5 Mn2 O11 171.53(18) . .
O4 Mn3 O4 87.08(19) 6_565 .
O4 Mn3 N3 172.51(14) 6_565 .
O4 Mn3 N3 89.85(14) . .
O4 Mn3 N3 89.85(14) 6_565 6_565
O4 Mn3 N3 172.51(14) . 6_565
N3 Mn3 N3 92.4(2) . 6_565
O4 Mn3 N11 98.97(13) 6_565 .
O4 Mn3 N11 98.97(13) . .
N3 Mn3 N11 88.25(13) . .
N3 Mn3 N11 88.25(13) 6_565 .
O4 Mn3 O22 86.37(13) 6_565 .
O4 Mn3 O22 86.36(13) . .
N3 Mn3 O22 86.62(13) . .
N3 Mn3 O22 86.63(13) 6_565 .
N11 Mn3 O22 172.59(18) . .
C23 O4 Mn3 126.2(3) . .
C6 N5 Mn2 162.0(4) . .
N5 C6 Mn1 178.8(5) . .
C11 O11 Mn2 125.6(4) . .
C21 N3 C18 116.6(4) . .
C21 N3 Mn3 122.4(3) . .
C18 N3 Mn3 121.0(3) . .
C1 N11 Mn3 155.8(4) . .
N4 C12 C16 112.9(4) . .
C28 N4 C12 117.4(4) . .
C28 N4 Mn2 121.4(3) . .
C12 N4 Mn2 121.3(3) . .
C22 O22 Mn3 122.6(4) . .
C32 O1 Mn2 123.6(3) . .
C12 C16 C12 114.4(5) . 6_565
C23 C17 C34 119.4(4) . .
C23 C17 C21 122.6(4) . .
C34 C17 C21 117.8(5) . .
N3 C18 C26 112.4(4) . .
C25 C19 C20 121.2(5) . .
C19 C20 C23 120.5(5) . .
N3 C21 C17 126.9(4) . .
O4 C23 C20 119.3(4) . .
O4 C23 C17 121.8(4) . .
C20 C23 C17 118.8(4) . .
C31 C24 C29 122.3(5) . .
C19 C25 C34 119.0(5) . .
C18 C26 C18 114.4(5) 6_565 .
N4 C28 C30 126.8(4) . .
C24 C29 C32 119.4(5) . .
C32 C30 C33 120.2(5) . .
C32 C30 C28 122.0(4) . .
C33 C30 C28 117.5(5) . .
C33 C31 C24 118.6(5) . .
O1 C32 C30 123.1(4) . .
O1 C32 C29 118.5(4) . .
C30 C32 C29 118.3(5) . .
C31 C33 C30 121.0(5) . .
C25 C34 C17 121.0(5) . .
N1 C36 C27 174.5(14) . .
N11 C1 Mn1 176.8(5) . .
C77 O8 N88 0.000(1) . .
N8 N88 O8 0.000(1) . .
N8 N88 Mn1 180.000(1) . .
O8 N88 Mn1 180.000(1) . .
C77 N8 N88 0.000(1) . .
N8 C77 O8 0.000(1) . .
N8 C77 Mn1 180.000(1) . .
O8 C77 Mn1 180.000(2) . .
C39 C27 C39 40.1(14) 2_756 .
C39 C27 C36 121.9(10) 2_756 2_756
C39 C27 C36 125.6(10) . 2_756
C39 C27 C36 125.6(10) 2_756 .
C39 C27 C36 121.9(10) . .
C36 C27 C36 107.6(14) 2_756 .
C39 C39 N15 85.4(14) 2_756 .
C39 C39 C27 69.9(7) 2_756 .
N15 C39 C27 155(2) . .
C39 C39 N15 51.5(8) 2_756 2_756
N15 C39 N15 34.1(17) . 2_756
C27 C39 N15 121.4(12) . 2_756
N15 N15 C39 94.3(14) 2_756 .
N15 N15 C39 51.5(8) 2_756 2_756
C39 N15 C39 43.1(15) . 2_756
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 C77 1.966(8) .
Mn1 N88 1.699(7) .
Mn1 C77 1.966(8) 5_865
Mn1 N88 1.699(7) 5_865
Mn1 C6 1.984(6) 5_865
Mn1 C6 1.984(6) .
Mn1 C1 1.980(6) .
Mn1 C1 1.980(6) 5_865
Mn2 O1 1.897(3) 6_565
Mn2 O1 1.897(3) .
Mn2 N4 2.030(4) 6_565
Mn2 N4 2.030(4) .
Mn2 N5 2.218(5) .
Mn2 O11 2.348(5) .
Mn3 O4 1.889(3) 6_565
Mn3 O4 1.889(3) .
Mn3 N3 2.032(4) .
Mn3 N3 2.032(4) 6_565
Mn3 N11 2.242(5) .
Mn3 O22 2.337(5) .
O4 C23 1.339(5) .
N5 C6 1.153(7) .
O11 C11 1.417(9) .
N3 C21 1.287(6) .
N3 C18 1.476(5) .
N11 C1 1.168(8) .
C12 N4 1.472(5) .
C12 C16 1.515(6) .
N4 C28 1.288(6) .
O22 C22 1.457(9) .
O1 C32 1.333(5) .
C16 C12 1.515(6) 6_565
C17 C23 1.403(7) .
C17 C34 1.416(6) .
C17 C21 1.437(7) .
C18 C26 1.512(6) .
C19 C25 1.389(9) .
C19 C20 1.385(7) .
C20 C23 1.400(6) .
N1 C36 1.072(8) .
C24 C31 1.382(9) .
C24 C29 1.396(8) .
C25 C34 1.377(8) .
C26 C18 1.512(6) 6_565
C28 C30 1.436(7) .
C29 C32 1.411(6) .
C30 C32 1.404(7) .
C30 C33 1.414(7) .
C31 C33 1.374(8) .
C36 C27 1.438(13) .
O8 C77 0.965(12) .
O8 N88 1.233(13) .
N88 N8 1.407(12) .
N8 C77 1.140(13) .
C27 C39 1.48(2) 2_756
C27 C39 1.48(2) .
C27 C36 1.438(13) 2_756
C39 C39 1.01(3) 2_756
C39 N15 1.160(9) .
C39 N15 1.478(17) 2_756
N15 N15 0.83(4) 2_756
N15 C39 1.478(17) 2_756
