Ligand Effects on the Structure, Mixed-valence Sites and Magnetic Properties of Novel Pentanickel String Complexes
Chiu, Cheng-Chang; Lee, Gene-Hsiang; Lin, Tien-Sung; Peng, Shie-Ming; Dalton Transactions  (2019) –; doi:10.1039/C9DT01363F

data_7049992
_publ_section_title
;
 Ligand Effects on the Structure, Mixed-valence Sites and Magnetic
 Properties of Novel Pentanickel String Complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C9DT01363F
_journal_year                    2019
_chemical_formula_sum            'C112 H92 Cl16 F12 N20 Ni5 O8 P2 S4'
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_space_group_crystal_system      triclinic
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_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
;
2018-06-15 deposited with the CCDC.    2019-05-08 downloaded from the CCDC.
;
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_cell_measurement_temperature    150(2)
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_cell_measurement_theta_min      2.51
_cell_volume                     6156.9(3)
_computing_cell_refinement       'Bruker SAINT'
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0190
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_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_exptl_absorpt_coefficient_mu    1.275
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            red
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_exptl_crystal_size_max          0.178
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_refine_diff_density_max         2.114
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_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
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_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0535
_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^)+(0.0581P)^2^+22.7223P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1440
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22770
_reflns_number_total             28199
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01363f2.cif
_cod_data_source_block           ic18283
_cod_database_code               7049992
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.805
_shelx_estimated_absorpt_t_max   0.896
_shelx_res_checksum              9774