New unsymmetrical Schiff base Ni(II) complexes as scaffolds for dendritic and amino acid superstructures
Dariusz Pawlica; Marek Marszałek; Grzegorz Mynarczuk; Lesław Sieroń; Julita Eilmes; New J. Chem. 28 (2004) 1615–1621; doi:10.1039/b409298h

data_7050386
_publ_section_title
;
 New unsymmetrical Schiff base Ni(II) complexes as scaffolds for
 dendritic and amino acid superstructures
;
_journal_issue                   12
_journal_name_full               'New J. Chem.'
_journal_page_first              1615
_journal_page_last               1621
_journal_paper_doi               10.1039/b409298h
_journal_volume                  28
_journal_year                    2004
_chemical_formula_moiety         'C28 H25 N3 Ni O5'
_chemical_formula_sum            'C28 H25 N3 Ni O5'
_chemical_formula_weight         542.22
_chemical_name_systematic
;
[8-(3'-Ac-(D,L)-alanyloxy)-2'-hydroxyphenyl)-(5,6)-benzo
-4,7-diazaocta-2,7-dien-1-onato(2-)]nickel(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 96.4760(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.2759(3)
_cell_length_b                   8.43810(10)
_cell_length_c                   25.9355(3)
_cell_measurement_reflns_used    7182
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      65.61
_cell_measurement_theta_min      3.82
_cell_volume                     5061.34(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_type            CCD
_diffrn_measured_fraction_theta_full 0.902
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0089
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            10263
_diffrn_reflns_theta_full        65.06
_diffrn_reflns_theta_max         65.06
_diffrn_reflns_theta_min         3.82
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         3895
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0342
_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^)+(0.0607P)^2^+2.1850P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1016
_reflns_number_gt                3611
_reflns_number_total             3895
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b409298h.txt
_cod_data_source_block           6
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7050386