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_4322028
_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            'C24 H28 N4 Ni O2 S2'
_chemical_formula_weight         527.33
_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                 90.18(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.734(3)
_cell_length_b                   13.221(3)
_cell_length_c                   16.330(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2749.2(10)
_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_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0600
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3591
_diffrn_reflns_theta_max         22.43
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.883
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_F_000             1104
_refine_diff_density_max         1.157
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.003
_refine_ls_goodness_of_fit_obs   1.147
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         3591
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_restrained_S_obs      1.147
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_obs          0.0616
_refine_ls_shift/esd_max         5.567
_refine_ls_shift/esd_mean        0.187
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1809P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2410
_refine_ls_wR_factor_obs         0.2114
_reflns_number_observed          2204
_reflns_number_total             3591
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic981125w_1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1809P)^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^)+(0.1809P)^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               4322028