Bis{1-[2-(diphenylphosphanyl)ethyl]-3-ethylimidazol-2-ylidene}nickel(II) diiodide acetonitrile disolvate
Ahmida, Aziza; Withake, Domenica; Flörke, Ulrich; Egold, Hans; Henkel, Gerald; Acta Crystallographica Section E 68 (2012) m975–; doi:10.1107/S1600536812028784

data_2235382
_publ_section_title
;
 Bis{1-[2-(diphenylphosphanyl)ethyl]-3-ethylimidazol-2-ylidene}nickel(II)
 diiodide acetonitrile disolvate
;
_journal_coeditor_code           BT5955
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m975
_journal_paper_doi               10.1107/S1600536812028784
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ni (C19 H21 N2 P)2] I2, 2C2 H3 N'
_chemical_formula_moiety         'C38 H42 N4 Ni P2 2+, 2(I -), 2 (C2 H3 N)'
_chemical_formula_sum            'C42 H48 I2 N6 Ni P2'
_chemical_formula_weight         1011.31
_chemical_name_systematic
;
Bis{1-[2-(diphenylphosphanyl)ethyl]-3-ethylimidazol-2-ylidene}nickel(II)
diiodide acetonitrile disolvate
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.9000(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4453(4)
_cell_length_b                   18.7680(7)
_cell_length_c                   20.5765(7)
_cell_measurement_reflns_used    948
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.64
_cell_measurement_theta_min      2.17
_cell_volume                     4396.5(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and local programs'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            43185
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    1.954
_exptl_absorpt_correction_T_max  0.6959
_exptl_absorpt_correction_T_min  0.5238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.458
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         10467
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0246
_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^)+(0.0312P)^2^+1.6774P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0602
_refine_ls_wR_factor_ref         0.0627
_reflns_number_gt                9245
_reflns_number_total             10467
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bt5955.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2235382
_cod_database_fobs_code          2235382