[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_4112329
_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_analytical     'Ni2 C4 H17 N O11'
_chemical_formula_structural     '(Ni2 O (C4 H5 N O4) (H2O)2)  (H2O)4'
_chemical_formula_sum            'C4 H17 N Ni2 O11'
_chemical_formula_weight         372.56
_chemical_name_systematic
; 
dinickel aspartato-diaqua-oxide  tetrahydrate
;
_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'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   13.9323(12)
_cell_length_b                   14.6573(12)
_cell_length_c                   12.1926(11)
_cell_measurement_temperature    298
_cell_volume                     2489.8(4)
_computing_structure_refinement  GSAS
_computing_structure_solution
; 
FOX 1.2: V. Favre-Nicolin, R. J. Cerny, 
Appl. Cryst. 2002, 35, 734
;
_diffrn_ambient_temperature      298
_diffrn_detector_type            'germanium solid-state detector'
_diffrn_measurement_device_type  'Scintag XDS 2000 diffractometer'
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         5.3
_exptl_absorpt_coefficient_mu    4.30
_exptl_crystal_density_diffrn    1.983
_exptl_crystal_F_000             1536.0
_pd_block_id                     2003-12-11T18:45|FINAL|k|s
_pd_char_colour                  'light blue-green'
_pd_char_particle_morphology     'thin needles'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        59.98
_pd_meas_2theta_range_min        6.5
_pd_meas_number_of_points        2675
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        59.98
_pd_proc_2theta_range_min        10.6
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 12 terms.
 Shifted Chebyshev function of 1st kind
      1:    2360.23     2:    18.3921     3:    4.51628     4:   -118.794    
      5:    130.287     6:   -52.4356     7:    2.29926     8:   -24.3009    
      9:   -16.0721    10:   -9.13291    11:    19.6059    12:    5.26534    
;
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Peak tails are ignored  where the intensity is below 0.0100 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0435
_pd_proc_ls_prof_wR_expected     0.0182
_pd_proc_ls_prof_wR_factor       0.0557
_pd_spec_mounting                'amorphous stainless steel sample holder'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              '10 mm'
_pd_spec_size_thick              '0.6 mm'
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.839
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   3.29
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     103
_refine_ls_number_restraints     137
_refine_ls_R_Fsqd_factor         0.27840
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.542
_reflns_d_resolution_low         7.777
_reflns_number_observed          869
_reflns_number_total             869
_cod_data_source_file            ja031836f.cif
_cod_data_source_block           helix
_cod_original_cell_volume        2489.9(4)
_cod_original_formula_sum        'Ni2 C4 H17 N O11'
_cod_database_code               4112329
_cod_database_fobs_code          4112329