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_7049996
_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            'C91 H83 Cl8 F6 N20 Ni5 O8 P S4'
_chemical_formula_weight         2435.13
_chemical_name_systematic        ic18032
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-02-15 deposited with the CCDC.    2019-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.9136(8)
_cell_angle_gamma                90
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_cell_length_c                   16.4754(5)
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_cell_measurement_temperature    150(2)
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_cell_measurement_theta_min      2.50
_cell_volume                     9820.7(5)
_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 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_min       -21
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_diffrn_reflns_limit_k_min       -49
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.307
_exptl_absorpt_coefficient_mu    1.339
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6141
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_description       plate
_exptl_crystal_F_000             4968
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.028
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_refine_diff_density_min         -1.396
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         22548
_refine_ls_number_restraints     262
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.1095
_refine_ls_R_factor_gt           0.0713
_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^)+(0.0547P)^2^+61.7864P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1545
_refine_ls_wR_factor_ref         0.1717
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15921
_reflns_number_total             22548
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01363f2.cif
_cod_data_source_block           ic18032
_cod_database_code               7049996
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.666
_shelx_estimated_absorpt_t_max   0.963
_shelx_res_checksum              76864