The first photochromic bimetallic assemblies based on Mn(iii) and Mn(ii) Schiff-base (salpn, dapsc) complexes and pentacyanonitrosylferrate
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.; CrystEngComm 17 (2015) 3866–; doi:10.1039/C5CE00354G

data_7220379
_publ_section_title
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 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
'(C16 H15 Fe Mn N13 O3), 0.5(C H4 O), 0.25(H2 O)'
_chemical_formula_sum            'C16.5 H17.5 Fe Mn N13 O3.75'
_chemical_formula_weight         568.72
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.8212(19)
_cell_length_b                   17.721(2)
_cell_length_c                   10.2330(8)
_cell_measurement_reflns_used    7016
_cell_measurement_temperature    140(1)
_cell_measurement_theta_max      32.4500
_cell_measurement_theta_min      1.7870
_cell_volume                     4863.7(8)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_molecular_graphics    'DIAMOND 3.1 (Crystal Impact GbR 2005)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140(1)
_diffrn_detector_area_resol_mean 10.4752
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            32385
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         32.87
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    1.166
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light pink'
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2308
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.980
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.461(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     657
_refine_ls_number_reflns         13894
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0442P)^2^+8.7502P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1141
_reflns_number_gt                13034
_reflns_number_total             13894
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c5ce00354g2.cif
_cod_data_source_block           III
_cod_depositor_comments
'Adding full bibliography for 7220377--7220379.cif.'
_cod_database_code               7220379