Structural Effects on Molecular Dipoles and Solvatochromism of Nickel(diimine)(dithiolate) Complexes
Chin-Ti Chen; Sish-Yuan Liao; Kuan-Jiuh Lin; Chiung-Hsueh Chen; Tzu-Yao Jeremy Lin; Inorganic Chemistry 38 (1999) 2734–2741; doi:10.1021/ic981125w

data_4322030
_publ_section_title
;
 Structural Effects on Molecular Dipoles and Solvatochromism of
 Nickel(diimine)(dithiolate) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2734
_journal_page_last               2741
_journal_paper_doi               10.1021/ic981125w
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C8 H2 F6 N4 Ni S2'
_chemical_formula_weight         390.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 91.51(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.935(9)
_cell_length_b                   11.528(2)
_cell_length_c                   14.450(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1321.4(15)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2493
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    1.851
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.959
_exptl_crystal_density_diffrn    1.965
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.911
_refine_ls_goodness_of_fit_obs   1.035
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         2317
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.911
_refine_ls_restrained_S_obs      1.035
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_obs          0.0369
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0672P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1163
_refine_ls_wR_factor_obs         0.0991
_reflns_number_observed          1383
_reflns_number_total             2317
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic981125w_3.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0672P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 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^2^)+(0.0672P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4322030