Synthesis, structures and magnetic properties of heterobimetallic RuIII‒3d (3d = Mn, Ni) compounds based on the chiral RuIII building block
Ru, Jing; Zhang, Ru-Fen; Shi, Yang; Zhang, Shao-Liang; Li, Qian-Li; Ma, Chun-Lin; New Journal of Chemistry 42 (2018) 16237–; doi:10.1039/C8NJ03747G

data_7057690
_publ_section_title
;
 Synthesis, structures and magnetic properties of heterobimetallic
 RuIII--3d (3d = Mn, Ni) compounds based on the chiral RuIII building
 block
;
_journal_issue                   19
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16237
_journal_paper_doi               10.1039/C8NJ03747G
_journal_volume                  42
_journal_year                    2018
_chemical_absolute_configuration ad
_chemical_formula_sum            'C76 H64 Br4 Mn2 N12 O8 Ru2'
_chemical_formula_weight         1905.05
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-08-27 deposited with the CCDC.
2018-08-30 downloaded from the CCDC.
;
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.69
_cell_measurement_theta_min      2.25
_cell_volume                     4550.3(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.1047
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_diffrn_reflns_number            30902
_diffrn_reflns_point_group_measured_fraction_full 0.996
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_exptl_crystal_colour            dark-green
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_exptl_crystal_description       needle
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_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.000(10)
_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0003P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1067
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                14734
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj03747g2.cif
_cod_data_source_block           1_sq_CCDC3
_cod_depositor_comments
'Adding full bibliography for 7057687--7057690.cif.'
_cod_database_code               7057690
_shelx_shelxl_version_number     2014/7
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_shelx_estimated_absorpt_t_max   0.658
_shelx_res_checksum              14765
_shelx_fab_checksum              77689