A new polymorphic form of bis(acetato-κ<i>O</i>)bis[2-(pyridin-2-yl)ethanol-κ^2^<i>N</i>,<i>O</i>]nickel(II)
Trdin, Miha; Lah, Nina; Acta Crystallographica Section C 68 (2012) m359–m362; doi:10.1107/S0108270112046422

data_2018725
_publ_section_title
;
 A new polymorphic form of
 bis(acetato-\k<i>O</i>)bis[2-(pyridin-2-yl)ethanol-\k^2^<i>N</i>,<i>O</i>]nickel(II)
;
_journal_coeditor_code           SK3457
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m359
_journal_page_last               m362
_journal_paper_doi               10.1107/S0108270112046422
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ni (C2 H3 O2)2 (C7 H9 N O)2]'
_chemical_formula_moiety         'C18 H24 N2 Ni O6'
_chemical_formula_sum            'C18 H24 N2 Ni O6'
_chemical_formula_weight         423.10
_chemical_name_systematic
;
Bis(acetato-\k<i>O</i>)bis[2-(pyridin-2-yl)ethanol-
\k^2^<i>N</i>,<i>O</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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 131.175(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.4292(3)
_cell_length_b                   12.4129(4)
_cell_length_c                   12.0850(4)
_cell_measurement_reflns_used    2802
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.3609
_cell_measurement_theta_min      2.7705
_cell_volume                     951.76(6)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008), PLATON (Spek, 2009) and
<i>CrystalMaker</i> (CrystalMaker, 2007)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean 10.4933
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Agilent SuperNova (Dual, Cu at zero, Atlas)'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5104
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    1.056
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81199
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2011)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.336
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         2178
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0263P)^2^+0.3819P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0753
_reflns_number_gt                1862
_reflns_number_total             2178
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3457.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018725
_cod_database_fobs_code          2018725