Co-ordination ability of novel tetradentate amide-and-oxime ligands: differential binding to CuII and NiII
Fritsky, Igor O.; Kozłowski, Henryk; Prisyazhnaya, Elena V.; Rzączyńska, Zofia; Karaczyn, Aldona; Sliva, Tatiana Yu.; Głowiak, Tadeusz; Journal of the Chemical Society, Dalton Transactions  (1998) 3629–; doi:10.1039/a804763d

data_7026985
_publ_contact_author             'Igor O.Fritsky'
_publ_section_title
;
 Co-ordination ability of novel tetradentate amide-and-oxime ligands:
 differential binding to CuII and NiII
;
_journal_issue                   21
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3629
_journal_paper_doi               10.1039/a804763d
_journal_year                    1998
_chemical_formula_sum            'C8 H19 Li N4 Ni O8'
_chemical_formula_weight         364.92
_chemical_name_systematic
; 
 Lithium N,N'-bis(2-hydroxyiminopropionyl)-1,2-diaminoethane (3-) nickolate(II) 
tetrahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                100.62(3)
_cell_angle_beta                 96.37(3)
_cell_angle_gamma                97.05(3)
_cell_formula_units_Z            2
_cell_length_a                   6.8340(10)
_cell_length_b                   8.924(2)
_cell_length_c                   12.525(3)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      38.8
_cell_measurement_theta_min      23.4
_cell_volume                     738.1(3)
_computing_cell_refinement       'Kuma KM4 software 1996'
_computing_data_collection       'Kuma KM4 software 1996'
_computing_data_reduction        'Kuma KM4 software 1996'
_computing_publication_material  'ORTEP, 1964'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Kuma KM4 automatic diffractometer'
_diffrn_measurement_method       'profile data from omega/2theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0127
_diffrn_reflns_av_sigmaI/netI    0.0610
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3179
_diffrn_reflns_theta_max         81.05
_diffrn_reflns_theta_min         3.62
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.336
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Amber yellow'
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.0103(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.052
_refine_ls_goodness_of_fit_obs   1.109
_refine_ls_hydrogen_treatment    'see experimental'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3140
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_restrained_S_obs      1.109
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_obs          0.0347
_refine_ls_shift/esd_max         0.208
_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0601P)^2^+0.3542P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1014
_refine_ls_wR_factor_obs         0.0988
_reflns_number_observed          2707
_reflns_number_total             3140
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            804763dsup1.cif
_cod_data_source_block           6a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0601P)^2^+0.3542P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0601P)^2^+0.3542P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7026985