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_7009690
_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         'C42 H52 O2 N2 S2 Ni1'
_chemical_formula_weight         739.71
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           'International Tables (1974)'
_cell_angle_alpha                90.0
_cell_angle_beta                 108.70(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   12.724(7)
_cell_length_b                   21.161(10)
_cell_length_c                   15.295(11)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    298
_cell_measurement_theta_max      12.3
_cell_measurement_theta_min      3.3
_cell_volume                     3901(4)
_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_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      -0.06973
_diffrn_orient_matrix_UB_12      -0.02391
_diffrn_orient_matrix_UB_13      -0.00593
_diffrn_orient_matrix_UB_21      0.04118
_diffrn_orient_matrix_UB_22      -0.04076
_diffrn_orient_matrix_UB_23      0.00446
_diffrn_orient_matrix_UB_31      0.01805
_diffrn_orient_matrix_UB_32      0.00056
_diffrn_orient_matrix_UB_33      0.06863
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.191
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2896
_diffrn_reflns_theta_max         21.95
_exptl_absorpt_coefficient_mu    0.637
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Reddish brown'
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.76
_refine_diff_density_min         -0.73
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   3.370
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     238
_refine_ls_number_reflns         1482
_refine_ls_R_factor_obs          0.068
_refine_ls_shift/esd_max         0.0408
_refine_ls_shift/esd_mean        0.0067
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(Fo) + 0.001Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.065
_reflns_number_observed          1482
_reflns_number_total             1905
_reflns_observed_criterion       refl_observed_if_I_>_1.50_sigma(I)
_cod_data_source_file            b002745f.txt
_cod_data_source_block           complex1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 25 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) + 0.001Fo^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) +
0.001Fo^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c         '
_cod_database_code               7009690