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_7050387
_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         'C37 H35 N3 Ni O6, 2(H2 O)'
_chemical_formula_sum            'C37 H39 N3 Ni O8'
_chemical_formula_weight         712.42
_chemical_name_systematic
;[8-(3'-Boc-(L)-phenylalanyloxy-2'-hydroxyphenyl)-(5,6)
-benzo-3-methyl-1-phenyl-4,7-diazaocta-2,7-dien-1
-onato(2-)]nickel(II) dihydrate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 114.2092(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.8152(3)
_cell_length_b                   7.57810(10)
_cell_length_c                   22.9560(4)
_cell_measurement_reflns_used    9776
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      64.81
_cell_measurement_theta_min      3.64
_cell_volume                     3461.28(9)
_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 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            29857
_diffrn_reflns_theta_full        65.83
_diffrn_reflns_theta_max         65.83
_diffrn_reflns_theta_min         2.11
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.278
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     891
_refine_ls_number_reflns         10952
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0683P)^2^+0.1116P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1205
_reflns_number_gt                8527
_reflns_number_total             10952
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b409298h.txt
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      P21
_cod_database_code               7050387