Chlorido(4-morpholinecarbodithioato-κ^2^<i>S</i>,<i>S</i>')(triphenylphosphine)nickel(II)
Kropidłowska, Anna; Chojnacki, Jarosław; Gołaszewska, Jolanta; Becker, Barbara; Acta Crystallographica Section E 63 (2007) m1643–m1643; doi:10.1107/S160053680702209X

data_2213851
_publ_section_title
Chlorido(4-morpholinecarbodithioato-\k^2^<i>S</i>,<i>S</i>')(triphenylphosphine)nickel(II)
_journal_coeditor_code           IM2015
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1643
_journal_page_last               m1643
_journal_paper_doi               10.1107/S160053680702209X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni (C5 H8 N O S2) Cl (C18 H15 P)]'
_chemical_formula_moiety         'C23 H23 Cl1 N1 Ni1 O1 P1 S2'
_chemical_formula_sum            'C23 H23 Cl N Ni O P S2'
_chemical_formula_weight         518.67
_chemical_name_systematic
;
Chlorido(4-morpholinecarbodithioato-
\k^2^<i>S</i>,<i>S</i>')(triphenylphosphine)nickel(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.908(8)
_cell_angle_beta                 91.044(7)
_cell_angle_gamma                110.924(8)
_cell_formula_units_Z            2
_cell_length_a                   9.4814(8)
_cell_length_b                   10.6009(9)
_cell_length_c                   13.2430(10)
_cell_measurement_reflns_used    10672
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.3616
_cell_measurement_theta_min      2.1912
_cell_volume                     1135.8(2)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and
Mercury (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material
;
WinGX (Farrugia, 1999)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.1883
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Oxford Diffraction KM-4-CCD'
_diffrn_measurement_device_type  '4-axis \k geometry'
_diffrn_measurement_method       '\w scans, 0.75\% width'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.011
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8344
_diffrn_reflns_theta_full        26
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         2.2
_exptl_absorpt_coefficient_mu    1.242
_exptl_absorpt_correction_T_max  0.843
_exptl_absorpt_correction_T_min  0.621
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis RED (Oxford Diffraction, 2006); analytical numeric absorption
correction using a multifaceted crystal model (Clark & Reid, 1995)]
;
_exptl_crystal_colour            crimson-violet
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.2441
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.0554
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.369
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4448
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0476P)^2^+0.6214P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.079
_reflns_number_gt                4283
_reflns_number_total             4448
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            im2015.cif
_cod_data_source_block           I
_cod_original_cell_volume        1135.7(2)
_cod_database_code               2213851
_cod_database_fobs_code          2213851