Importance of alkyl chain-length on the self-assembly of new Ni(qdt)2 complexes and charge transport properties
Yang, Xiong-Bo; Zhou, Li; Huang, Long-Biao; Xu, Jia-Ju; Zhou, Ye; Han, Su-Ting; Xu, Zong-Xiang; Lau, Victor C. Y.; Hon-Wah Lam, Micheal; Wong, Wai-Yeung; Roy, V. A. L.; RSC Advances 3 (2013) 12075–; doi:10.1039/c3ra41633j

data_7239069
_publ_section_title
;
 Importance of alkyl chain-length on the self-assembly of new Ni(qdt)2
 complexes and charge transport properties
;
_journal_issue                   30
_journal_name_full               'RSC Advances'
_journal_page_first              12075
_journal_paper_doi               10.1039/c3ra41633j
_journal_volume                  3
_journal_year                    2013
_chemical_formula_moiety         'C16 H8 N4 Ni S4, 2(C15 H19 N2), 2(H2 O)'
_chemical_formula_sum            'C46 H50 N8 Ni O2 S4'
_chemical_formula_weight         933.89
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.215(2)
_cell_angle_beta                 102.812(2)
_cell_angle_gamma                105.961(2)
_cell_formula_units_Z            1
_cell_length_a                   8.1895(2)
_cell_length_b                   8.5987(3)
_cell_length_c                   16.7988(5)
_cell_measurement_reflns_used    5563
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.55
_cell_measurement_theta_min      5.77
_cell_volume                     1102.75(6)
_computing_cell_refinement       'SMART (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.819
_diffrn_measured_fraction_theta_max 0.819
_diffrn_measurement_device_type  '\w and \f scans'
_diffrn_measurement_method       'BRUKER APEX DUO'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5563
_diffrn_reflns_theta_full        66.55
_diffrn_reflns_theta_max         66.55
_diffrn_reflns_theta_min         5.77
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.793
_exptl_absorpt_correction_T_max  0.6958
_exptl_absorpt_correction_T_min  0.5085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             490
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         3173
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0760P)^2^+0.7173P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1202
_refine_ls_wR_factor_ref         0.1217
_reflns_number_gt                2983
_reflns_number_total             3173
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c3ra41633j.txt
_cod_data_source_block           cu_wong0031wy_shelxl
_cod_database_code               7239069