Chlorido(ethyldiphenylphosphine-κ<i>P</i>)(1-pyrrolidinecarbodithioato-κ^2^<i>S</i>,<i>S</i>')nickel(II)
Kropidłowska, Anna; Turowska-Tyrk, Ilona; Becker, Barbara; Acta Crystallographica Section E 64 (2008) m748–; doi:10.1107/S1600536808011860

data_2218040
_publ_section_title
Chlorido(ethyldiphenylphosphine-\k<i>P</i>)(1-pyrrolidinecarbodithioato-\k^2^<i>S</i>,<i>S</i>')nickel(II)
_journal_coeditor_code           AT2563
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m748
_journal_paper_doi               10.1107/S1600536808011860
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ni (C5 H8 N S2) Cl (C14 H15 P)]'
_chemical_formula_moiety         'C19 H23 Cl N Ni P S2'
_chemical_formula_sum            'C19 H23 Cl N Ni P S2'
_chemical_formula_weight         454.63
_chemical_name_systematic
;
Chlorido(ethyldiphenylphosphine-\k<i>P</i>)(1-pyrrolidinecarbodithioato-
\k^2^<i>S</i>,<i>S</i>')nickel(II)
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.786(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.5218(5)
_cell_length_b                   19.1695(15)
_cell_length_c                   16.6178(14)
_cell_measurement_reflns_used    3645
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      23.0
_cell_measurement_theta_min      3.5
_cell_volume                     2077.4(3)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Kuma KM-4-CCD'
_diffrn_measurement_method       \w
_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  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10912
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    1.343
_exptl_absorpt_correction_T_max  0.8039
_exptl_absorpt_correction_T_min  0.5532
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(Walker & Stuart, 1983)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.349
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3637
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0397
_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^)+(0.0634P)^2^+0.6647P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1133
_reflns_number_gt                2989
_reflns_number_total             3637
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2563.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2218040
_cod_database_fobs_code          2218040