Synthesis, X-ray crystal structures, optical properties and modelling data of neutral bis(1,2-dithiolene) nickel complexes of the “non-cyclic SR” family
Bui, Thanh-Tuan; Vuong, Minh Ha; Bonneval, Bénédicte Garreau-de; Alary, Fabienne; Kane, Jacob; Duhayon, Carine; Sournia-Saquet, Alix; Moineau-Chane-Ching, Kathleen I.; New Journal of Chemistry 36 (2012) 2033–; doi:10.1039/c2nj40398f

data_7052939
_publ_section_title
;
 Synthesis, X-ray crystal structures, optical properties and modelling
 data of neutral bis(1,2-dithiolene) nickel complexes of the
 &#x201C;non-cyclic SR&#x201D; family
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2033
_journal_paper_doi               10.1039/c2nj40398f
_journal_volume                  36
_journal_year                    2012
_chemical_formula_moiety         'C32 H60 Ni1 S8'
_chemical_formula_sum            'C32 H60 Ni S8'
_chemical_formula_weight         760.07
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_creation_date             07-07-06
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                101.260(10)
_cell_angle_beta                 90.396(10)
_cell_angle_gamma                101.111(9)
_cell_formula_units_Z            1
_cell_length_a                   5.3358(6)
_cell_length_b                   13.3538(13)
_cell_length_c                   13.8940(18)
_cell_measurement_reflns_used    6532
_cell_measurement_temperature    160
_cell_measurement_theta_max      29
_cell_measurement_theta_min      3
_cell_volume                     951.72(19)
_computing_cell_refinement       'CrysAlis RED, (Oxford Diffraction, 2002)'
_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis RED, (Oxford Diffraction, 2002)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      160
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.061
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       -18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       18
_diffrn_reflns_number            9034
_diffrn_reflns_theta_full        27.042
_diffrn_reflns_theta_max         29.077
_diffrn_reflns_theta_min         2.993
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.970
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_description       planar
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.88
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         1929
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1399
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.000181
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
2.26 -0.393E-01 1.35
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1185
_refine_ls_wR_factor_gt          0.0508
_refine_ls_wR_factor_ref         0.0508
_reflns_limit_h_max              7
_reflns_limit_h_min              -7
_reflns_limit_k_max              17
_reflns_limit_k_min              -18
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                1929
_reflns_number_total             5044
_reflns_threshold_expression     I>1.7\s(I)
_cod_data_source_file            c2nj40398f.txt
_cod_data_source_block           CRYSTALS_cif1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C32 H60 Ni1 S8'
_cod_database_code               7052939