[1,2-Bis(diisopropylphosphanyl)ethane-κ^2^<i>P</i>,<i>P</i>']dichloridonickel(II)
Castellanos-Blanco, Nahury Y.; García, Juventino J.; Flores-Alamo, Marcos; Acta Crystallographica Section E 67 (2011) m871–; doi:10.1107/S1600536811021209

data_2230734
_publ_section_title
;
 [1,2-Bis(diisopropylphosphanyl)ethane-\k^2^<i>P</i>,<i>P</i>']dichloridonickel(II)
;
_journal_coeditor_code           IS2724
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m871
_journal_paper_doi               10.1107/S1600536811021209
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ni Cl2 (C14 H32 P2)]'
_chemical_formula_moiety         'C14 H32 Cl2 Ni1 P2'
_chemical_formula_sum            'C14 H32 Cl2 Ni P2'
_chemical_formula_weight         391.95
_chemical_name_systematic
;
[1,2-Bis(diisopropylphosphanyl)ethane-\
\k^2^<i>P</i>,<i>P</i>']dichloridonickel(II)
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           120
_space_group_name_Hall           'I -4 -2c'
_space_group_name_H-M_alt        'I -4 c 2'
_symmetry_space_group_name_Hall  'I -4 -2c'
_symmetry_space_group_name_H-M   'I -4 c 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.2402(2)
_cell_length_b                   14.2402(2)
_cell_length_c                   18.4369(7)
_cell_measurement_reflns_used    3046
_cell_measurement_temperature    122(2)
_cell_measurement_theta_max      25.9925
_cell_measurement_theta_min      3.3777
_cell_volume                     3738.70(16)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      122(2)
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford Xcalibur Atlas Gemini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5823
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         3.38
_exptl_absorpt_coefficient_mu    1.482
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.975
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(<i>CrysAlis PRO</i>; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.1678
_exptl_crystal_size_mid          0.1439
_exptl_crystal_size_min          0.0646
_refine_diff_density_max         0.804
_refine_diff_density_min         -0.232
_refine_ls_abs_structure_details 'Flack (1983), 832 Friedel pairs'
_refine_ls_abs_structure_Flack   0.53(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1850
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0391P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0698
_reflns_number_gt                1547
_reflns_number_total             1850
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2724.cif
_cod_data_source_block           I
_cod_database_code               2230734
_cod_database_fobs_code          2230734