Dichloridobis(phenyl 2-pyridyl ketone oxime)nickel(II) acetone solvate
Yin, Jing-Zhou; Liu, Guang-Xiang; Acta Crystallographica Section E 65 (2009) m155–; doi:10.1107/S1600536808043961

data_2220681
_publ_section_title
;
 Dichloridobis(phenyl 2-pyridyl ketone oxime)nickel(II) acetone solvate
;
_journal_coeditor_code           AT2700
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m155
_journal_paper_doi               10.1107/S1600536808043961
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ni Cl2 (C12 H10 N2 O)2] , C3 H6 O'
_chemical_formula_moiety         'C24 H20 Cl2 N4 Ni O2 , C3 H6 O'
_chemical_formula_sum            'C27 H26 Cl2 N4 Ni O3'
_chemical_formula_weight         584.13
_chemical_name_systematic
;
Dichloridobis(phenyl 2-pyridyl ketone oxime)nickel(II) acetone solvate
;
_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           SHELXL97
_cell_angle_alpha                105.4390(10)
_cell_angle_beta                 92.232(2)
_cell_angle_gamma                108.183(2)
_cell_formula_units_Z            2
_cell_length_a                   9.0367(11)
_cell_length_b                   12.9142(16)
_cell_length_c                   13.0664(16)
_cell_measurement_reflns_used    3432
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.39
_cell_volume                     1384.0(3)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6839
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.929
_exptl_absorpt_correction_T_max  0.8656
_exptl_absorpt_correction_T_min  0.8217
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            'dark cyan'
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.390
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         4761
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0472P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0887
_reflns_number_gt                4002
_reflns_number_total             4761
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2700.cif
_cod_data_source_block           I
_cod_database_code               2220681
_cod_database_fobs_code          2220681