The syntheses, crystal structures, electrochemical and magnetic properties of tri-nuclear cyanide-bridged complexes [cis-MII(bpy)2(CN)2]2MnIII(salcy) (PF6) (M = Fe, Ru, Os)
Liu, Ming; Hu, Jianmei; Yu, Meng; Fan, Weiwei; Ding, Wenwen; Wang, Yong; New Journal of Chemistry 43 (2019) 3162–; doi:10.1039/C8NJ04142C

data_7058109
_publ_section_title
;
 The syntheses, crystal structures, electrochemical and magnetic
 properties of tri-nuclear cyanide-bridged complexes
 [cis-MII(bpy)2(CN)2]2MnIII(salcy) (PF6) (M = Fe, Ru, Os)
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3162
_journal_paper_doi               10.1039/C8NJ04142C
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C69 H66 F12 Mn N17 O3 P2 Ru2'
_chemical_formula_weight         1728.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc203w67
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2019-01-04 deposited with the CCDC.
2019-01-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.952(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   22.673(9)
_cell_measurement_reflns_used    22058
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_cell_measurement_theta_min      2.1635
_cell_volume                     7596(5)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2016/4)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2016/4)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2016/4)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      123(2)
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_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  MoK\a
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0552
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_diffrn_reflns_limit_h_max       14
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_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            51804
_diffrn_reflns_point_group_measured_fraction_full 0.995
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_diffrn_reflns_theta_min         2.041
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.685
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_exptl_absorpt_process_details
'RIGAKU/MSC(2004), CrystalClear Version 1.3.6'
_exptl_crystal_colour            yellow
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_exptl_crystal_description       prism
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_refine_diff_density_max         1.362
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_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.1012
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1051P)^2^+35.6527P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2166
_refine_ls_wR_factor_ref         0.2297
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10822
_reflns_number_total             13308
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj04142c2.cif
_cod_data_source_block           b
_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 7058109--7058111.cif.
;
_cod_database_code               7058109
_shelx_shelxl_version_number     2016/4
_shelx_res_checksum              87669
_shelx_hkl_checksum              20483