[Ni2O(l-Asp)(H2O)2].4H2O: A Homochiral 1D Helical Chain Hybrid Compound with Extended Ni-O-Ni Bonding
Ekaterina V. Anokhina; Allan J. Jacobson; Journal of the American Chemical Society 126 (2004) 3044–3045; doi:10.1021/ja031836f

data_4112300
_publ_contact_author_address
; 
Department of Chemistry, 
University of Houston, 
Houston, TX 77204-5003, USA
;
_publ_contact_author_email       ajjacob@uh.edu
_publ_contact_author_name        'Allan J. Jacobson'
_publ_section_title
;
 [Ni2O(l-Asp)(H2O)2].4H2O: A Homochiral 1D Helical Chain Hybrid Compound
 with Extended Ni-O-Ni Bonding
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3044
_journal_page_last               3045
_journal_paper_doi               10.1021/ja031836f
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C4 H13 N Ni2 O9'
_chemical_formula_weight         336.57
_chemical_name_systematic
; 
dinickel aspartato-diaqua-oxide  tetrahydrate
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
'from SHELXL97 CIF and IUCr SHELXL97-template'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   19.130(5)
_cell_length_b                   19.130(5)
_cell_length_c                   11.379(4)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    293(2)
_cell_volume                     4164(2)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.823
_diffrn_measured_fraction_theta_max 0.823
_diffrn_measurement_device_type  'SIEMENS SMART/CCD'
_diffrn_measurement_method       'NARROW FRAME, 0.3w'
_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  0.0732
_diffrn_reflns_av_sigmaI/netI    0.1511
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2510
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    3.652
_exptl_absorpt_correction_T_max  0.8138
_exptl_absorpt_correction_T_min  0.5483
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'psi scans, Bruker SHELXTL'
_exptl_crystal_colour            'blue-green '
_exptl_crystal_density_diffrn    2.147
_exptl_crystal_description       'needle '
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.896
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1515
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.896
_refine_ls_R_factor_all          0.1502
_refine_ls_R_factor_gt           0.0602
_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^)+(0.0660P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1441
_reflns_number_gt                743
_reflns_number_total             1515
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja031836fsi20040205_124326.cif
_cod_data_source_block           racemic
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4112300