[<i>N</i>-({(<i>R</i>)-2-[(<i>N</i>-Benzylprolyl)amino]phenyl}phenylmethylene)-2(<i>S</i>)-(pent-4-enyl)glycinato]nickel(II)
Carducci, Michael D.; Gu, Xuyuan; Cole, Jenine R.; Hruby, Victor J.; Acta Crystallographica Section E 62 (2006) m1219–m1220; doi:10.1107/S160053680601244X

data_2209148
_publ_section_title
'[<i>N</i>-({(<i>R</i>)-2-[(<i>N</i>-Benzylprolyl)amino]phenyl}phenylmethylene)-2(<i>S</i>)-(pent-4-enyl)glycinato]nickel(II)'
_journal_coeditor_code           DN2019
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1219
_journal_page_last               m1220
_journal_paper_doi               10.1107/S160053680601244X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ni (C32 H33 N3 O3)]'
_chemical_formula_moiety         'C32 H33 N3 Ni O3'
_chemical_formula_sum            'C32 H33 N3 Ni O3'
_chemical_formula_weight         566.32
_chemical_name_common            (S)-pent-4-enylglycine-Ni-(R)-BPB
_chemical_name_systematic
;
[N-({(R)-2-[(N-Benzylprolyl)amino]phenyl}phenylmethylene)-2(S)-
(pent-4-enyl)glycinato]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                   9.8595(9)
_cell_length_b                   14.6480(14)
_cell_length_c                   18.3738(17)
_cell_measurement_reflns_used    5724
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      19.29
_cell_measurement_theta_min      2.22
_cell_volume                     2653.6(4)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0703
_diffrn_reflns_av_sigmaI/netI    0.0660
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            38303
_diffrn_reflns_theta_full        28.04
_diffrn_reflns_theta_max         28.04
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        0.19
_diffrn_standards_interval_time  1636
_diffrn_standards_number         48
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_T_max  0.9625
_exptl_absorpt_correction_T_min  0.8247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.911
_refine_diff_density_min         -0.331
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.002(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         6366
_refine_ls_number_restraints     507
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0479
_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^)+(0.0365P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0824
_reflns_number_gt                5252
_reflns_number_total             6366
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2019.cif
_cod_data_source_block           3
_cod_database_code               2209148
_cod_database_fobs_code          2209148