Monoclinic and triclinic forms of bis[2-hydroxy-2,2-bis(2-pyridyl)ethanoato-<i>O</i>^1^,<i>N</i>,<i>N</i>']nickel(II)
Abrahams, Brendan F.; Hoskins, Bernard F.; Hudson, Timothy A.; Robson, Richard; Acta Crystallographica Section C 56 (2000) e126–e127; doi:10.1107/S0108270100003401

data_2010874
_publ_section_title
;Monoclinic and triclinic forms of
 bis[2-hydroxy-2,2-bis(2-pyridyl)ethanoato-<i>O</i>^1^,<i>N</i>,<i>N</i>']nickel(II)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e126
_journal_page_last               e127
_journal_paper_doi               10.1107/S0108270100003401
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Ni (C12 H9 N2 O3)2]'
_chemical_formula_sum            'C24 H18 N4 Ni O6'
_chemical_formula_weight         517.13
_chemical_name_common            Bis(pyridilate)nickel(II)
_chemical_name_systematic
;
bis[2-hydroxy-2,2-bis(2-pyridyl)ethanoate-O^1^,N,N']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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.29(2)
_cell_angle_beta                 78.46(2)
_cell_angle_gamma                67.29(2)
_cell_formula_units_Z            1
_cell_length_a                   7.6800(11)
_cell_length_b                   8.576(2)
_cell_length_c                   8.889(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.6
_cell_measurement_theta_min      10.6
_cell_volume                     528.4(2)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'PROCESS_DATA (Gable et al., 1993)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  none
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  .015
_diffrn_reflns_av_sigmaI/netI    .0304
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2619
_diffrn_reflns_theta_full        74.70
_diffrn_reflns_theta_max         74.70
_diffrn_reflns_theta_min         5.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.788
_exptl_absorpt_correction_T_max  .875
_exptl_absorpt_correction_T_min  .755
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SHELX76; Sheldrick, 1976)'
_exptl_crystal_colour            'pale purple'
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             266
_exptl_crystal_size_max          .17
_exptl_crystal_size_mid          .11
_exptl_crystal_size_min          .08
_refine_diff_density_max         .55
_refine_diff_density_min         -.67
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         2168
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          .056
_refine_ls_R_factor_gt           .046
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0796P)^2^+0.1640P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .131
_reflns_number_gt                1844
_reflns_number_total             2168
_reflns_threshold_expression     I>2\a(I)
_cod_data_source_file            qb0193.cif
_cod_data_source_block           tri
_cod_original_cell_volume        528.40(18)
_cod_database_code               2010874
_cod_database_fobs_code          2010874