(<i>SP</i>-4-4)-[Hydrogen <i>N</i>-({2-[(2<i>S</i>)-1-benzylpyrrolidine-2-carboxamido]phenyl}(phenyl)methylene)-<small>L</small>-glutamato(2{-})]nickel(II)
Zhou, Jia-Dong; Cao, Fei; Ying, Han-Jie; Wei, Ping; Acta Crystallographica Section E 65 (2009) m453–m454; doi:10.1107/S1600536809010861

data_2221397
_publ_section_title
;(<i>SP</i>-4-4)-[Hydrogen
 <i>N</i>-({2-[(2<i>S</i>)-1-benzylpyrrolidine-2-carboxamido]phenyl}(phenyl)methylene)-<small>L</small>-glutamato(2{-})]nickel(II)
;
_journal_coeditor_code           HK2646
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m453
_journal_page_last               m454
_journal_paper_doi               10.1107/S1600536809010861
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ni (C30 H29 N3 O5)]'
_chemical_formula_moiety         'C30 H29 N3 Ni O5'
_chemical_formula_sum            'C30 H29 N3 Ni O5'
_chemical_formula_weight         570.27
_chemical_name_systematic
;
(<i>SP</i>-4-4)-[Hydrogen <i>N</i>-({2-[(2<i>S</i>)-(1-benzylpyrrolidine-2-
carboxamido]phenyl}(phenyl)methylene)-L-glutamato(2-)]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                   9.4570(19)
_cell_length_b                   14.293(3)
_cell_length_c                   20.251(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      9
_cell_volume                     2737.3(10)
_computing_cell_refinement       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.0668
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            5494
_diffrn_reflns_theta_full        25.31
_diffrn_reflns_theta_max         25.31
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.753
_exptl_absorpt_correction_T_max  0.8640
_exptl_absorpt_correction_T_min  0.8056
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.478
_refine_ls_abs_structure_details 'Flack (1983), 2145 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4976
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0473
_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^)+(0.1P)^2^+0.28P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1430
_reflns_number_gt                4168
_reflns_number_total             4976
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2646.cif
_cod_data_source_block           I
_cod_database_code               2221397
_cod_database_fobs_code          2221397