Crystal structure and DFT study of bis-{(<i>S</i>)-2-[(2-hy-droxy-benzyl)-amino]-4-methyl-penta-noato-κ<sup>2</sup><i>N</i>,<i>O</i>}(1,10-phenanthroline-κ<sup>2</sup><i>N</i>,<i>N</i>')nickel(II).
Faizi, Md Serajul Haque; Dege, Necmi; Malinkin, Sergey; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1393–1397; doi:10.1107/S2056989017012014

data_2312017
_publ_section_title
;
 Crystal structure and DFT study of
 bis-{(<i>S</i>)-2-[(2-hy-droxy-benzyl)-amino]-4-methyl-penta-noato-\k<sup>2</sup><i>N</i>,<i>O</i>}(1,10-phenanthroline-\k<sup>2</sup><i>N</i>,<i>N</i>')nickel(II).
;
_journal_coeditor_code           IM2482
_journal_issue                   'Pt 9'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1393
_journal_page_last               1397
_journal_paper_doi               10.1107/S2056989017012014
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Ni (C13 H18 N O3)2 (C12 H8 N2)]'
_chemical_formula_moiety         'C25 H28 N3 O3 Ni'
_chemical_formula_sum            'C38 H44 N4 Ni O6'
_chemical_formula_weight         711.48
_chemical_name_systematic
Bis{(<i>S</i>)-2-[(2-hydroxybenzyl)amino]-4-methylpentanoato-\k^2^<i>N</i>,<i>O</i>}(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')nickel(II)
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9336(4)
_cell_length_b                   14.5249(4)
_cell_length_c                   19.9141(5)
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      0.893
_cell_measurement_theta_min      0.861
_cell_volume                     3741.05(18)
_computing_data_collection
;
APEX2 (Bruker, 2005)
;
_computing_data_reduction
;
SAINT (Bruker, 2005)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008),
SHELXTL (Sheldrick, 2008) and
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
SHELXL2016 (Sheldrick, 2015b) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29587
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.735
_exptl_absorpt_coefficient_mu    0.568
_exptl_absorpt_correction_T_max  0.8950
_exptl_absorpt_correction_T_min  0.8482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.291
_refine_ls_abs_structure_details
;
Refined as an inversion twin
;
_refine_ls_abs_structure_Flack   -0.010(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         8568
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0876P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1330
_reflns_number_gt                6012
_reflns_number_total             8568
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            im2482sup1.cif
_cod_data_source_block           I
_cod_database_code               2312017
_cod_database_fobs_code          2312017
_shelx_hkl_checksum              38676
_shelx_res_checksum              27992