Structure and magnetic properties of a novel heteroheptanuclear metal string complex [Ni<sub>3</sub>Ru<sub>2</sub>Ni<sub>2</sub>(μ<sub>7</sub>-teptra)<sub>4</sub>(NCS)<sub>2</sub>](PF<sub>6</sub>).
Chiu, Cheng-Chang; Cheng, Ming-Chuan; Lin, Sheng-Hsiang; Yan, Cheng-Wei; Lee, Gene-Hsiang; Chang, Mu-Chieh; Lin, Tien-Sung; Peng, Shie-Ming; Dalton transactions (Cambridge, England : 2003) 49 (2020) 6635–6643; doi:10.1039/d0dt00156b

data_7704189
_publ_section_title
;
 Structure and magnetic properties of a novel heteroheptanuclear metal
 string complex
 [Ni<sub>3</sub>Ru<sub>2</sub>Ni<sub>2</sub>(\m<sub>7</sub>-teptra)<sub>4</sub>(NCS)<sub>2</sub>](PF<sub>6</sub>).
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6635
_journal_page_last               6643
_journal_paper_doi               10.1039/d0dt00156b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C86 H64 Cl8 F6 N30 Ni5 P Ru2 S2'
_chemical_formula_weight         2506.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-11-21 deposited with the CCDC.	2020-04-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.2998(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   38.6072(15)
_cell_length_b                   14.9578(6)
_cell_length_c                   17.7771(8)
_cell_measurement_reflns_used    9656
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.53
_cell_volume                     9281.2(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35906
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.493
_diffrn_reflns_theta_min         2.218
_exptl_absorpt_coefficient_mu    1.679
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_description       block
_exptl_crystal_F_000             5020
_exptl_crystal_size_max          0.251
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.144
_refine_diff_density_max         0.869
_refine_diff_density_min         -0.930
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         10652
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0461P)^2^+69.7135P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1305
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7889
_reflns_number_total             10652
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00156b2.cif
_cod_data_source_block           ic19203
_cod_depositor_comments          'Adding full bibliography for 7704189.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7704189
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.678
_shelx_estimated_absorpt_t_max   0.794
_shelx_res_checksum              81763