[2-((<i>R</i>)-{2-[(<i>S</i>)-1-Benzylpyrrolidin-2-ylcarbonylazanidyl]phenyl}(phenyl)methylideneamino)-4-hydroxybutanoato-κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>O</i>^1^]nickel(II) toluene disolvate
Padělková, Zdeňka; Popkov, Alexander; Nádvorník, Milan; Acta Crystallographica Section E 67 (2011) m1258–m1259; doi:10.1107/S1600536811031059

data_2231554
_publ_section_title
;
 [2-((<i>R</i>)-{2-[(<i>S</i>)-1-Benzylpyrrolidin-2-ylcarbonylazanidyl]phenyl}(phenyl)methylideneamino)-4-hydroxybutanoato-\k^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>O</i>^1^]nickel(II)
 toluene disolvate
;
_journal_coeditor_code           IM2308
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1258
_journal_page_last               m1259
_journal_paper_doi               10.1107/S1600536811031059
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ni (C29 H29 N3 O4)], 2C7 H8'
_chemical_formula_moiety         'C29 H29 N3 Ni O4, 2(C7 H8)'
_chemical_formula_sum            'C43 H45 N3 Ni O4'
_chemical_formula_weight         726.53
_chemical_name_systematic
;
[2-((<i>R</i>)-{2-[(<i>S</i>)-1-Benzylpyrrolidin-2-
ylcarbonylazanidyl]phenyl}(phenyl)methylideneamino)-4-hydroxybutanoato-
\k^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>O</i>^1^]nickel(II) toluene disolvate
;
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2660(14)
_cell_length_b                   12.8570(9)
_cell_length_c                   24.527(3)
_cell_measurement_reflns_used    21280
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      26.5
_cell_measurement_theta_min      1
_cell_volume                     3552.7(7)
_computing_cell_refinement
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      150.0(10)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w scans to fill the Ewald sphere'
_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  0.1028
_diffrn_reflns_av_sigmaI/netI    0.0749
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            21133
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.99
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.595
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.852
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(Coppens, 1970)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.439
_refine_ls_abs_structure_details 'Flack (1983), 3089 Friedel pairs'
_refine_ls_abs_structure_Flack   0.000(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         7165
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0562
_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^)+(0.0456P)^2^+5.8181P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1283
_refine_ls_wR_factor_ref         0.1421
_reflns_number_gt                6170
_reflns_number_total             7165
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            im2308.cif
_cod_data_source_block           I
_cod_original_cell_volume        3552.7(6)
_cod_database_code               2231554
_cod_database_fobs_code          2231554