{2-[(<i>S</i>)-({2-[(<i>S</i>)-1-Benzylpyrrolidine-2-carboxamido]phenyl}(phenyl)methylene)amino]-4-hydroxybutanoato-κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>O</i>}nickel(II)
Popkov, Alexander; Nádvorník, Milan; Kožíšek, Jozef; Acta Crystallographica Section E 64 (2008) m364–m365; doi:10.1107/S1600536808000949

data_2217651
_publ_section_title
{2-[(<i>S</i>)-({2-[(<i>S</i>)-1-Benzylpyrrolidine-2-carboxamido]phenyl}(phenyl)methylene)amino]-4-hydroxybutanoato-\k^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>O</i>}nickel(II)
_journal_coeditor_code           SG2215
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m364
_journal_page_last               m365
_journal_paper_doi               10.1107/S1600536808000949
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ni (C29 H29 N3 O4)]'
_chemical_formula_moiety         'C29 H29 N3 Ni O4'
_chemical_formula_sum            'C29 H29 N3 Ni O4'
_chemical_formula_weight         542.26
_chemical_name_systematic
;
{2-[(S)-({2-[(S)-1-Benzylpyrrolidine-2-
carboxamido]phenyl}(phenyl)methylene)amino]-4-hydroxybutanoato-
\k^4^N,N',N'',O}nickel(II)
;
_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                   9.7430(10)
_cell_length_b                   10.2220(10)
_cell_length_c                   26.0160(10)
_cell_measurement_reflns_used    35886
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.26
_cell_measurement_theta_min      3.18
_cell_volume                     2591.0(4)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1998)'
_computing_publication_material  'enCIFer (Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R CCD'
_diffrn_measurement_method
;
Rotation method data acquisition using \w and \f
;
_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  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0163
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            62972
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.18
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.789
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Clark & Reid, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.812
_refine_diff_density_min         -0.293
_refine_ls_abs_structure_details '(Flack, 1983), 2260 Friedel pairs'
_refine_ls_abs_structure_Flack   0.040(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         5273
_refine_ls_number_restraints     112
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0343P)^2^+1.651P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0731
_reflns_number_gt                4968
_reflns_number_total             5273
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sg2215.cif
_cod_data_source_block           I
_cod_database_code               2217651
_cod_database_fobs_code          2217651