Bis[μ-<i>N</i>-(3-methoxy-2-oxidobenzylidene-1:2κ^2^<i>O</i>^2^:<i>O</i>^2^)-<small>L</small>-isoleucinato-2κ^2^<i>N</i>,<i>O</i>]bis(1,10-phenanthroline-1κ^2^<i>N</i>,<i>N</i>')dinickel(II) methanol tetrasolvate trihydrate
Li, Yan; Guo, Zhenghua; Dong, Jianfang; Li, Lianzhi; Acta Crystallographica Section E 68 (2012) m371–m372; doi:10.1107/S1600536812008987

data_2234259
_publ_section_title
;
 Bis[\m-<i>N</i>-(3-methoxy-2-oxidobenzylidene-1:2\k^2^<i>O</i>^2^:<i>O</i>^2^)-<small>L</small>-isoleucinato-2\k^2^<i>N</i>,<i>O</i>]bis(1,10-phenanthroline-1\k^2^<i>N</i>,<i>N</i>')dinickel(II)
 methanol tetrasolvate trihydrate
;
_journal_coeditor_code           HY2519
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m371
_journal_page_last               m372
_journal_paper_doi               10.1107/S1600536812008987
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Ni2 (C14 H17 N O4)2 (C12 H8 N2)2], 4C H4 O, 3H2 O'
_chemical_formula_moiety         'C52 H50 N6 Ni2 O8, 4(C H4 O), 3(H2 O)'
_chemical_formula_sum            'C56 H72 N6 Ni2 O15'
_chemical_formula_weight         1186.62
_chemical_name_systematic
;
Bis[\m-<i>N</i>-(3-methoxy-2-oxidobenzylidene-1:2\k^2^<i>O</i>^2^:<i>O</i>^2^)-
L-isoleucinato-2\k^2^<i>N</i>,<i>O</i>]bis(1,10-phenanthroline-
1\k^2^<i>N</i>,<i>N</i>')dinickel(II) methanol tetrasolvate trihydrate
;
_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                   14.1827(15)
_cell_length_b                   14.3876(16)
_cell_length_c                   28.787(2)
_cell_measurement_reflns_used    6251
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.28
_cell_measurement_theta_min      2.12
_cell_volume                     5874.1(10)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0575
_diffrn_reflns_av_sigmaI/netI    0.0795
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            24389
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_T_max  0.7891
_exptl_absorpt_correction_T_min  0.7177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2504
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.376
_refine_ls_abs_structure_details 'Flack (1983), 4525 Friedel pairs'
_refine_ls_abs_structure_Flack   0.015(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     740
_refine_ls_number_reflns         10254
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0540
_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^)+(0.0843P)^2^+0.2853P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1358
_refine_ls_wR_factor_ref         0.1573
_reflns_number_gt                7528
_reflns_number_total             10254
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2519.cif
_cod_data_source_block           I
_cod_database_code               2234259
_cod_database_fobs_code          2234259