Crystal structure of aqua[<i>N</i>-(2-oxidobenzyl-κ<i>O</i>)-<small>L</small>-leucinato-κ^2^<i>N</i>,<i>O</i>](1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')nickel(II) pentahydrate
Faizi, Md. Serajul Haque; Sharkina, Natalia O.; Acta Crystallographica Section E 71 (2015) 195–198; doi:10.1107/S2056989015001085

data_2240405
_publ_section_title
;
 Crystal structure of
 aqua[<i>N</i>-(2-oxidobenzyl-\k<i>O</i>)-<small>L</small>-leucinato-\k^2^<i>N</i>,<i>O</i>](1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')nickel(II)
 pentahydrate
;
_journal_coeditor_code           FF2134
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              195
_journal_page_last               198
_journal_paper_doi               10.1107/S2056989015001085
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac
'[Ni (C13 H17 N O3) (C12 H8 N2) (H2 O)] , 5H2 O'
_chemical_formula_moiety         'C25 H27 N3 Ni O4, 5(H2 O)'
_chemical_formula_sum            'C25 H37 N3 Ni O9'
_chemical_formula_weight         582.29
_chemical_name_systematic
;Aqua[<i>N</i>-(2-oxidobenzyl-\k<i>O</i>)-<i>L</i>-leucinato-\k^2^<i>N</i>,<i>O</i>](1,10-phenanthroline-<i>N</i>,<i>N</i>')nickel(II)
pentahydrate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7968(2)
_cell_length_b                   14.8290(3)
_cell_length_c                   16.1406(3)
_cell_measurement_reflns_used    1399
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.63
_cell_measurement_theta_min      2.61
_cell_volume                     2823.55(9)
_computing_cell_refinement
;
SAINT (Bruker, 2003)
;
_computing_data_collection
;
SMART (Bruker, 2003)
;
_computing_data_reduction
;
SAINT (Bruker, 2003)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2006)
;
_computing_publication_material
;
DIAMOND (Brandenburg & Putz, 2006)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>, 1999)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29541
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_T_max  0.8647
_exptl_absorpt_correction_T_min  0.8034
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.235
_refine_ls_abs_structure_details
;
(Flack, 1983), 2291 Friedel pairs
;
_refine_ls_abs_structure_Flack   0.008(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         5240
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0215
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0322P)^2^+0.3183P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0564
_refine_ls_wR_factor_ref         0.0573
_reflns_number_gt                5046
_reflns_number_total             5240
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ff2134sup1.cf
_cod_data_source_block           I
_cod_database_code               2240405
_cod_database_fobs_code          2240405