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_7239070
_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(C16 H21 N2)'
_chemical_formula_sum            'C48 H50 N8 Ni S4'
_chemical_formula_weight         925.91
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-11-01
_audit_creation_method
;
Olex2 1.1
(compiled 2011.08.18 svn.r1932, GUI svn.r3819)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 93.7110(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.8356(2)
_cell_length_b                   10.8116(2)
_cell_length_c                   13.3564(2)
_cell_measurement_reflns_used    5615
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      71.5861
_cell_measurement_theta_min      3.3131
_cell_volume                     2137.83(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133.0
_diffrn_detector_area_resol_mean 16.1270
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
1 omega -18.00 26.00 1.0000 4.0000
omega____ theta____ kappa____ phi______ frames
- 0.0000 37.0000 -90.0000 44

2 omega 36.00 68.00 1.0000 4.0000
omega____ theta____ kappa____ phi______ frames
- 0.0000 37.0000 -90.0000 32

3 omega -37.00 -11.00 1.0000 4.0000
omega____ theta____ kappa____ phi______ frames
- 0.0000 -37.0000 60.0000 26

4 omega -103.00 -22.00 1.0000 16.0000
omega____ theta____ kappa____ phi______ frames
- -55.0000 125.0000 -180.0000 81

5 omega 44.00 116.00 1.0000 16.0000
omega____ theta____ kappa____ phi______ frames
- 55.0000 77.0000 -90.0000 72

6 omega -130.00 -81.00 1.0000 32.0000
omega____ theta____ kappa____ phi______ frames
- -64.0000 -149.0000 -17.0000 49

7 omega -113.00 -42.00 1.0000 32.0000
omega____ theta____ kappa____ phi______ frames
- -64.0000 -50.0000 150.0000 71

8 omega 40.00 68.00 1.0000 32.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -50.0000 -150.0000 28

9 omega 37.00 66.00 1.0000 32.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -25.0000 90.0000 29

10 omega 97.00 124.00 1.0000 32.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -88.0000 -7.0000 27

11 omega 41.00 67.00 1.0000 32.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -25.0000 150.0000 26

12 omega 42.00 83.00 1.0000 32.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -50.0000 -30.0000 41

13 omega 38.00 72.00 1.0000 32.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -25.0000 -150.0000 34

14 omega 39.00 65.00 1.0000 32.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -25.0000 60.0000 26

15 omega 37.00 62.00 1.0000 32.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -25.0000 -60.0000 25

16 omega 37.00 71.00 1.0000 32.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -25.0000 120.0000 34

17 omega 89.00 169.00 1.0000 32.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 50.0000 -120.0000 80

18 omega 40.00 76.00 1.0000 32.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -50.0000 30.0000 36

19 omega 37.00 62.00 1.0000 32.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -25.0000 0.0000 25

20 omega 107.00 146.00 1.0000 32.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -88.0000 -145.0000 39

21 omega 38.00 67.00 1.0000 32.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -88.0000 -7.0000 29

22 omega 40.00 136.00 1.0000 32.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -88.0000 -55.0000 96
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0135471000
_diffrn_orient_matrix_UB_12      -0.1411500000
_diffrn_orient_matrix_UB_13      0.0031595000
_diffrn_orient_matrix_UB_21      0.0913017000
_diffrn_orient_matrix_UB_22      -0.0141296000
_diffrn_orient_matrix_UB_23      0.0608078000
_diffrn_orient_matrix_UB_31      -0.0481217000
_diffrn_orient_matrix_UB_32      0.0131606000
_diffrn_orient_matrix_UB_33      0.0982329000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0140
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8371
_diffrn_reflns_theta_full        66.99
_diffrn_reflns_theta_max         66.99
_diffrn_reflns_theta_min         5.07
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    2.841
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         3793
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0257
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0371P)^2^+0.9548P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0707
_reflns_number_gt                3639
_reflns_number_total             3793
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra41633j.txt
_cod_data_source_block           102511a_boyang
_cod_database_code               7239070
_chemical_oxdiff_formula         'C11 H10 S O2'
_reflns_odcompleteness_completeness 99.30
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13