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_1516963
_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         'C13 H21 N Ni O7'
_chemical_formula_sum            'C13 H21 N Ni O7'
_chemical_formula_weight         362.02
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 102.004(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.1964(4)
_cell_length_b                   7.7540(2)
_cell_length_c                   11.2469(2)
_cell_measurement_reflns_used    5861
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.37
_cell_measurement_theta_min      4.32
_cell_volume                     1552.18(6)
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlisPro (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction, 2010)'
_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_detector_area_resol_mean 16.3426
_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  0.0147
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8455
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         4.33
_diffrn_standards_interval_count 20
_diffrn_standards_number         14
_exptl_absorpt_coefficient_mu    1.283
_exptl_absorpt_correction_T_max  0.596
_exptl_absorpt_correction_T_min  0.469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro, Version 1.171.33.55 (Oxford Diffraction, 2010)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.53
_exptl_crystal_size_min          0.43
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4492
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0253
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0410P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0644
_reflns_number_gt                3613
_reflns_number_total             4492
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ICA-2013-400-122-129-2.cif
_cod_data_source_block           3b
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1516963