{(<i>S</i>)-2-[({2-[1-(Anthracen-9-ylmethyl)pyrrolidine-2-carboxamido]phenyl}(phenyl)methylidene)amino]acetato(2{-})-κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>O</i>^1^}nickel(II)
Padělková, Zdeňka; Popkov, Alexander; Nádvorník, Milan; Acta Crystallographica Section E 68 (2012) m954–m955; doi:10.1107/S1600536812026827

data_2235508
_publ_section_title
;
 {(<i>S</i>)-2-[({2-[1-(Anthracen-9-ylmethyl)pyrrolidine-2-carboxamido]phenyl}(phenyl)methylidene)amino]acetato(2{-})-\k^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>O</i>^1^}nickel(II)
;
_journal_coeditor_code           IM2378
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m954
_journal_page_last               m955
_journal_paper_doi               10.1107/S1600536812026827
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ni (C35 H29 N3 O3)]'
_chemical_formula_moiety         'C35 H29 N3 Ni O3'
_chemical_formula_sum            'C35 H29 N3 Ni O3'
_chemical_formula_weight         598.32
_chemical_name_systematic
;
{(<i>S</i>)-2-[({2-[1-(Anthracen-9-ylmethyl)pyrrolidine-2-
carboxamido]phenyl}(phenyl)methylidene)amino]acetato(2-)-
\k^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>O</i>^1^}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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9080(5)
_cell_length_b                   16.5249(12)
_cell_length_c                   18.6981(13)
_cell_measurement_reflns_used    23827
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     2752.4(3)
_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0712
_diffrn_reflns_av_sigmaI/netI    0.0547
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23768
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.64
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.748
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.856
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(Coppens, 1970)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.378
_refine_ls_abs_structure_details 'Flack (1983), 2615 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.019(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6120
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.189
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0438
_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^)+(0.0124P)^2^+2.2393P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0867
_reflns_number_gt                5037
_reflns_number_total             6120
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            im2378.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               2235508
_cod_database_fobs_code          2235508