Indole-substituted nickel dithiolene complexes in electronic and optoelectronic devices
Dalgleish, Simon; Labram, John G.; Li, Zhe; Wang, Jianpu; McNeill, Christopher R.; Anthopoulos, Thomas D.; Greenham, Neil C.; Robertson, Neil; Journal of Materials Chemistry 21 (2011) 15422–; doi:10.1039/c1jm12466h

data_7206586
_publ_section_title
;
 Indole-substituted nickel dithiolene complexes in electronic and
 optoelectronic devices
;
_journal_issue                   39
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              15422
_journal_paper_doi               10.1039/c1jm12466h
_journal_volume                  21
_journal_year                    2011
_chemical_compound_source        'Simon Dalgleish'
_chemical_formula_moiety         'C12 H9 N O S2'
_chemical_formula_sum            'C12 H9 N O S2'
_chemical_formula_weight         247.32
_space_group_IT_number           14
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_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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_cell_angle_alpha                90.00
_cell_angle_beta                 93.852(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.6997(3)
_cell_length_b                   7.3685(4)
_cell_length_c                   22.4087(12)
_cell_measurement_reflns_used    1937
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.6537
_cell_measurement_theta_min      1.9749
_cell_volume                     1103.75(10)
_computing_cell_refinement
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_reduction
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_molecular_graphics    Shelxp
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'Shelxs Sheldrick'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3147
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_diffrn_measurement_details
;
1 omega -115.00 -19.00 1.0000 4.0000
omega____ theta____ kappa____ phi______ frames
- -39.8164 -37.0000 -180.0000 96

2 omega -114.00 -24.00 1.0000 4.0000
omega____ theta____ kappa____ phi______ frames
- -39.8164 -37.0000 90.0000 90

3 omega 89.00 117.00 1.0000 4.0000
omega____ theta____ kappa____ phi______ frames
- 39.8164 179.0000 -180.0000 28

4 omega -114.00 -87.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- -61.5000 -113.0000 168.0000 27

5 omega 32.00 69.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 107.1667 -45.0000 -120.0000 37

6 omega 37.00 72.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 107.1667 -45.0000 120.0000 35

7 omega 100.00 160.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 107.1667 125.0000 -30.0000 60

8 omega 89.00 157.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 107.1667 45.0000 -120.0000 68

9 omega 120.00 176.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 107.1667 125.0000 -150.0000 56

10 omega 87.00 112.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 107.1667 45.0000 -30.0000 25

;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.1444373000
_diffrn_orient_matrix_UB_12      -0.0222305000
_diffrn_orient_matrix_UB_13      -0.0559847000
_diffrn_orient_matrix_UB_21      -0.1788740000
_diffrn_orient_matrix_UB_22      0.0367057000
_diffrn_orient_matrix_UB_23      0.0380334000
_diffrn_orient_matrix_UB_31      0.0165220000
_diffrn_orient_matrix_UB_32      0.2047854000
_diffrn_orient_matrix_UB_33      -0.0127575000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
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_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            3096
_diffrn_reflns_theta_full        67.68
_diffrn_reflns_theta_max         72.6537
_diffrn_reflns_theta_min         1.9749
_exptl_absorpt_coefficient_mu    4.168
_exptl_absorpt_correction_T_max  0.7900
_exptl_absorpt_correction_T_min  0.3299
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       shard
_exptl_crystal_F_000             512
_exptl_crystal_recrystallization_method 'slow diffusion'
_exptl_crystal_size_max          0.1690
_exptl_crystal_size_mid          0.1439
_exptl_crystal_size_min          0.0558
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2124
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0674
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0519P)^2^+4.9536P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1751
_refine_ls_wR_factor_ref         0.1799
_reflns_number_gt                1795
_reflns_number_total             2124
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1jm12466h.txt
_cod_data_source_block           nr0004
_cod_original_cell_volume        1103.74(10)
_cod_database_code               7206586