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_2010875
_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           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.560(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.7763(8)
_cell_length_b                   15.736(2)
_cell_length_c                   8.8390(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      37.6
_cell_measurement_theta_min      11.7
_cell_volume                     1074.5(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  .034
_diffrn_reflns_av_sigmaI/netI    .0448
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2922
_diffrn_reflns_theta_full        74.60
_diffrn_reflns_theta_max         74.60
_diffrn_reflns_theta_min         5.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.758
_exptl_absorpt_correction_T_max  .905
_exptl_absorpt_correction_T_min  .776
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SHELX76; Sheldrick, 1976)'
_exptl_crystal_colour            'pale purple'
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             532
_exptl_crystal_size_max          .11
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .07
_refine_diff_density_max         .431
_refine_diff_density_min         -.557
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   .48(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         2445
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          .055
_refine_ls_R_factor_gt           .044
_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^)+(0.0605P)^2^+0.3968P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .116
_reflns_number_gt                2102
_reflns_number_total             2445
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qb0193.cif
_cod_data_source_block           mono
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2010875
_cod_database_fobs_code          2010875