[Ni(R2pipdt)2](BF4)2 (R2pipdt = 1,4-disubstituted-piperazine-3,2-dithione) as useful precursors of mixed-ligand dithiolenes of interest for non-linear optics.
Bigoli, F.; Chen, C. T.; Wu, W. C.; Deplano, P.; Mercuri, M. L.; Pellinghelli, M. A.; Pilia, L.; Pintus, G.; Serpe, A.; Trogu, E. F.; Chemical communications (Cambridge, England)  (2001) 2246–2247; doi:10.1039/b106064n

data_7125484
_publ_section_title
;
 [Ni(R2pipdt)2](BF4)2 (R2pipdt =
 1,4-disubstituted-piperazine-3,2-dithione) as useful precursors of
 mixed-ligand dithiolenes of interest for non-linear optics.
;
_journal_issue                   21
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2246
_journal_page_last               2247
_journal_paper_doi               10.1039/b106064n
_journal_year                    2001
_chemical_formula_moiety         '[Ni(C6H10N2S2)(C4N2S2)]'
_chemical_formula_sum            'C10 H10 N4 Ni S4'
_chemical_formula_weight         373.17
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.16(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.381(4)
_cell_length_b                   13.623(4)
_cell_length_c                   7.464(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      8
_cell_volume                     1502.2(12)
_computing_cell_refinement       'local programs'
_computing_data_collection       'Siemens AED local upgrade'
_computing_data_reduction        'local programs'
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.498
_diffrn_measured_fraction_theta_max 0.498
_diffrn_measurement_device_type  'Siemens AED diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_sigmaI/netI    0.1705
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1431
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         3.17
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    1.837
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             760
_exptl_crystal_size_max          27
_exptl_crystal_size_mid          19
_exptl_crystal_size_min          13
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.0027(4)
_refine_ls_extinction_expression Fc^*^==kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.665
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1330
_refine_ls_number_restraints     00
_refine_ls_restrained_S_all      0.665
_refine_ls_R_factor_all          0.1493
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          00.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w==1/[\s^2^(Fo^2^)+(0.0694P)^2^+0.0000P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1215
_reflns_number_gt                384
_reflns_number_total             1330
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b106064n.txt
_cod_data_source_block           d18a_[Ni(C6H10N2S2)(C4N2S2)]
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_weighting_scheme' value 'calc
w==1/[\s^2^(Fo^2^)+(0.0694P)^2^+0.0000P] where P==(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. A new data item '_refine_ls_weighting_details'
was created with the value set to
'w==1/[\s^2^(Fo^2^)+(0.0694P)^2^+0.0000P] where P==(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      C2/C
_cod_database_code               7125484