Nickel(II) complexes with N–aralkyliminodiacetic acids: preparation, spectroscopic, structural and thermal characterization
Smrečki, Neven; Kukovec, Boris-Marko; Đaković, Marijana; Popović, Zora; Inorganica Chimica Acta 400 (2013) 122–129; doi:

data_1516962
_publ_section_title
;
 Nickel(II) complexes with N--aralkyliminodiacetic acids: preparation,
 spectroscopic, structural and thermal characterization
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              122
_journal_page_last               129
_journal_volume                  400
_journal_year                    2013
_chemical_formula_moiety         'C11 H17 N Ni O7, H2 O'
_chemical_formula_sum            'C11 H19 N Ni O8'
_chemical_formula_weight         351.98
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3509(2)
_cell_length_b                   16.7012(3)
_cell_length_c                   7.47570(10)
_cell_measurement_reflns_used    7499
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.07
_cell_measurement_theta_min      3.78
_cell_volume                     1417.20(4)
_computing_cell_refinement       'CrysAlis (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis (Oxford Diffraction, 2008)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 2001), MERCURY 2.3 (CCDC, 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur2 diffractometer with Sapphire 3 CCD detector'
_diffrn_measurement_method       '\w-scan and \f-scan'
_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  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            12162
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.79
_exptl_absorpt_coefficient_mu    1.408
_exptl_absorpt_correction_T_max  0.800
_exptl_absorpt_correction_T_min  0.600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlis, Version 1.171.32.29 (Oxford Diffraction, 2008)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.001(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3802
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0275
_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^)+(0.0368P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0585
_refine_ls_wR_factor_ref         0.0613
_reflns_number_gt                2933
_reflns_number_total             3802
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ICA-2013-400-122-129-1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P ca21'
_cod_database_code               1516962