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_7049997
_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            'C65 H64 Cl6 F6 N22 Ni5 O10 P S4'
_chemical_formula_weight         2092.84
_chemical_name_systematic        ic18592
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-04-19 deposited with the CCDC.    2019-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                76.2023(16)
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_cell_angle_gamma                78.5677(14)
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_cell_length_b                   17.0242(6)
_cell_length_c                   17.9497(6)
_cell_measurement_reflns_used    9862
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      70.15
_cell_measurement_theta_min      2.70
_cell_volume                     3965.4(2)
_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
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_diffrn_reflns_limit_k_min       -20
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_diffrn_reflns_limit_l_min       -21
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_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
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_diffrn_reflns_theta_max         69.997
_diffrn_reflns_theta_min         2.631
_exptl_absorpt_coefficient_mu    5.080
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.5837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_description       block
_exptl_crystal_F_000             2126
_exptl_crystal_size_max          0.128
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.038
_refine_diff_density_max         2.559
_refine_diff_density_min         -2.394
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1092
_refine_ls_number_reflns         15015
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0879
_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^)+(0.1787P)^2^+16.5172P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2646
_refine_ls_wR_factor_ref         0.2859
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12170
_reflns_number_total             15015
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01363f2.cif
_cod_data_source_block           ic18592
_cod_database_code               7049997
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.562
_shelx_estimated_absorpt_t_max   0.830
_shelx_res_checksum              74453