Redox-induced switch between luminescence and magnetism in a trinuclear cyanide-bridged compound.
Zhu, Xiao-Quan; Su, Shao-Dong; Wen, Yue-Hong; Zhang, Lin-Tao; Yang, Yu-Ying; Wu, Xin-Tao; Sheng, Tian-Lu; Dalton transactions (Cambridge, England : 2003) 47 (2018) 9985–9988; doi:10.1039/c8dt01905c

data_7046868
_publ_section_title
;
 Redox-induced switch between luminescence and magnetism in a trinuclear
 cyanide-bridged compound.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9985
_journal_page_last               9988
_journal_paper_doi               10.1039/c8dt01905c
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C98 H105 F24 Mn2 N25 O2 P4 Ru'
_chemical_formula_weight         2455.89
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-05-31 deposited with the CCDC.
2018-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                114.126(4)
_cell_angle_beta                 90.781(3)
_cell_angle_gamma                93.483(4)
_cell_formula_units_Z            1
_cell_length_a                   12.2621(8)
_cell_length_b                   15.9092(16)
_cell_length_c                   16.0561(14)
_cell_measurement_reflns_used    8050
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      2.9719
_cell_volume                     2850.8(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.1140
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29112
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         2.783
_exptl_absorpt_coefficient_mu    0.502
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7648
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1254
_exptl_crystal_size_max          0.451
_exptl_crystal_size_mid          0.372
_exptl_crystal_size_min          0.336
_refine_diff_density_max         1.256
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     727
_refine_ls_number_reflns         12882
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.0806
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1305P)^2^+3.0385P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2403
_refine_ls_wR_factor_ref         0.2528
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7807
_reflns_number_total             12882
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01905c2.cif
_cod_data_source_block           1-R
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7046867--7046869.cif.
;
_cod_database_code               7046868
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              93556