Nonhelical heterometallic [Mo2M(npo)4(NCS)2] string complexes (M = Fe, Co, Ni) with high single-molecule conductance
Chang, Wei-Cheng; Chang, Che-Wei William; Sigrist, Marc; Hua, Shao-An; Liu, Tsai-Jung; Lee, Gene-Hsiang; Jin, Bih-Yaw; CHEN, Chun-hsien; Peng, Shie-Ming; Chem. Commun.  (2017) –; doi:10.1039/C7CC05449A

data_7120474
_publ_section_title
;
 Nonhelical heterometallic [Mo2M(npo)4(NCS)2] string complexes (M = Fe,
 Co, Ni) with high single-molecule conductance
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC05449A
_journal_year                    2017
_chemical_formula_sum            'C36 H24 Cl4 Co Mo2 N10 O4 S2'
_chemical_formula_weight         1117.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-03-08 deposited with the CCDC.
2017-07-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.2579(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4447(5)
_cell_length_b                   9.1848(4)
_cell_length_c                   40.5341(18)
_cell_measurement_reflns_used    27002
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.00
_cell_volume                     4260.8(3)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_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 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            27002
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         1.005
_exptl_absorpt_coefficient_mu    1.365
_exptl_absorpt_correction_T_max  0.743
_exptl_absorpt_correction_T_min  0.671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_description       block
_exptl_crystal_F_000             2212
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.616
_refine_diff_density_min         -1.124
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         9705
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.1462
_refine_ls_R_factor_gt           0.0741
_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^)+(0.1565P)^2^+25.3848P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2356
_refine_ls_wR_factor_ref         0.2935
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5066
_reflns_number_total             9705
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc05449a2.cif
_cod_data_source_block           ic17401
_cod_database_code               7120474
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.772
_shelx_estimated_absorpt_t_max   0.843
_shelx_res_checksum              60560