(1,2,3,4-Tetrahydroisoquinoline-2-carbodithioato-κ^2^<i>S</i>,<i>S</i>')(thiocyanato-κ<i>N</i>)(triphenylphosphane)nickel(II)
Valarmathi, P.; Thirumaran, S.; Selvanayagam, S.; Acta Crystallographica Section E 67 (2011) m1882–; doi:10.1107/S1600536811050550

data_2232606
_publ_section_title
;
 (1,2,3,4-Tetrahydroisoquinoline-2-carbodithioato-\k^2^<i>S</i>,<i>S</i>')(thiocyanato-\k<i>N</i>)(triphenylphosphane)nickel(II)
;
_journal_coeditor_code           BT5724
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1882
_journal_paper_doi               10.1107/S1600536811050550
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ni (C10 H10 N S2) (N C S) (C18 H15 P)]'
_chemical_formula_moiety         'C29 H25 N2 Ni P S3'
_chemical_formula_sum            'C29 H25 N2 Ni P S3'
_chemical_formula_weight         587.37
_chemical_name_systematic
;
(1,2,3,4-Tetrahydroisoquinoline-2-carbodithioato-
\k^2^<i>S</i>,<i>S</i>')(thiocyanato-\k<i>N</i>)(triphenylphosphane)nickel(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.693(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7981(4)
_cell_length_b                   13.1429(4)
_cell_length_c                   14.9447(4)
_cell_measurement_reflns_used    8723
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      26.3
_cell_measurement_theta_min      2.5
_cell_volume                     2708.99(14)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 2004)'
_computing_molecular_graphics
;
'ORTEP3 (Farrugia, 1997) and PLATON (Spek, 2009)'
;
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'bruker KAPPA APEXII CCD diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_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  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33862
_diffrn_reflns_theta_full        29.24
_diffrn_reflns_theta_max         29.24
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    1.028
_exptl_absorpt_correction_T_max  0.8610
_exptl_absorpt_correction_T_min  0.7831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker 1999)'
_exptl_crystal_colour            Pale-yellow
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.296
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         7287
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0574P)^2^+1.2033P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1233
_reflns_number_gt                5132
_reflns_number_total             7287
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5724.cif
_cod_data_source_block           I
_cod_original_cell_volume        2708.99(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2232606
_cod_database_fobs_code          2232606