CH/π interaction in nickel(II) complexes derived from 2-substituted benzothiazolines
Kawamoto, Tatsuya; Kushi, Yoshihiko; Journal of the Chemical Society, Dalton Transactions  (2000) 3022–; doi:10.1039/b002745f

data_7009691
_publ_section_title
;
 CH/\p interaction in nickel(II) complexes derived from 2-substituted
 benzothiazolines
;
_journal_issue                   17
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3022
_journal_paper_doi               10.1039/b002745f
_journal_year                    2000
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         'C28 H24 N2 S2 Ni1   '
_chemical_formula_sum            'C28 H24 N2 Ni S2'
_chemical_formula_weight         511.30
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_type_scat_source           'International Tables (1974)'
_cell_angle_alpha                90.06(5)
_cell_angle_beta                 106.80(5)
_cell_angle_gamma                86.29(3)
_cell_formula_units_Z            2
_cell_length_a                   12.163(5)
_cell_length_b                   14.804(5)
_cell_length_c                   7.028(6)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    298
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      9.4
_cell_volume                     1208.7(13)
_computing_cell_refinement       'MXC(MAC Science)'
_computing_data_collection       'MXC(MAC Science)'
_computing_data_reduction        Crystan
_computing_molecular_graphics    Crystan
_computing_publication_material  Crystan
_computing_structure_refinement  Crystan
_computing_structure_solution    Crystan
_diffrn_measurement_device       'Mac Science MXC3'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.146
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6205
_diffrn_reflns_theta_max         26.47
_exptl_absorpt_coefficient_mu    0.9894
_exptl_absorpt_correction_T_max  .998
_exptl_absorpt_correction_T_min  .557
_exptl_absorpt_correction_type   'empirical \y scans'
_exptl_crystal_colour            'Reddish brown'
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.48
_refine_diff_density_min         -1.56
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   2.134
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     309
_refine_ls_number_reflns         3826
_refine_ls_R_factor_obs          0.085
_refine_ls_shift/esd_max         0.1523
_refine_ls_shift/esd_mean        0.0162
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(Fo) + 0.002Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.098
_reflns_number_observed          3826
_reflns_number_total             4654
_reflns_observed_criterion       refl_observed_if_I_>_2.00_sigma(I)
_cod_data_source_file            b002745f.txt
_cod_data_source_block           complex2
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 33 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/(\s^2^(Fo) + 0.002Fo^2^)'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/(\s^2^(Fo) +
0.002Fo^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1209(1)
_cod_original_sg_symbol_H-M      'P -1          '
_cod_database_code               7009691