Cyano-bridged polynuclear coordination compounds derived from paramagnetic [Mn(H2daptsc)]2+ and photochromic [Fe(CN)5NO]2− building blocks
Sasnovskaya, Valentina D.; Zorina, Leokadiya V.; Simonov, Sergey V.; Talantsev, Artem D.; Mikhailov, Artem A.; Kostin, Gennadiy A.; Yagubskii, Eduard B.; CrystEngComm 23 (2021) 2733–2745; doi:10.1039/D0CE01863E

data_7242428
_publ_section_title
;
 Cyano-bridged polynuclear coordination compounds derived from
 paramagnetic [Mn(H2daptsc)]2+ and photochromic [Fe(CN)5NO]2&#x2212;
 building blocks
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2733
_journal_page_last               2745
_journal_paper_doi               10.1039/D0CE01863E
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety
'C16 H15 Fe Mn N13 O S2, 0.5 (C H4 O), 0.5 (H2 O)'
_chemical_formula_sum            'C16.5 H18 Fe Mn N13 O2 S2'
_chemical_formula_weight         605.35
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-11-16 deposited with the CCDC.	2021-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                109.095(3)
_cell_angle_beta                 93.499(3)
_cell_angle_gamma                114.294(3)
_cell_formula_units_Z            1
_cell_length_a                   7.9854(3)
_cell_length_b                   9.1752(3)
_cell_length_c                   10.0446(4)
_cell_measurement_reflns_used    8096
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      31.0650
_cell_measurement_theta_min      2.1850
_cell_volume                     617.30(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'DIAMOND 3.1 (Crystal Impact GbR 2005)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4566
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0155
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11003
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.849
_diffrn_reflns_theta_full        29.000
_diffrn_reflns_theta_max         31.316
_diffrn_reflns_theta_min         2.203
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.311
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95255
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_description       prism
_exptl_crystal_F_000             307
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details
;
 Flack x determined using 3055 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.012(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         6882
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0225
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0269P)^2^+0.1216P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0535
_refine_ls_wR_factor_ref         0.0547
_reflns_Friedel_coverage         0.900
_reflns_Friedel_fraction_full    0.967
_reflns_Friedel_fraction_max     0.804
_reflns_number_gt                6660
_reflns_number_total             6882
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01863e2.cif
_cod_data_source_block           1_150K
_cod_depositor_comments
'Adding full bibliography for 7242428--7242433.cif.'
_cod_original_cell_volume        617.30(4)
_cod_original_formula_sum        'C16.50 H18 Fe Mn N13 O2 S2'
_cod_database_code               7242428
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.694
_shelx_estimated_absorpt_t_max   0.859
_oxdiff_exptl_absorpt_empirical_full_min 0.933
_oxdiff_exptl_absorpt_empirical_full_max 1.077
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              47560