Crystal structure of bis(triethanolamine-κ^3^<i>N</i>,<i>O</i>,<i>O</i>')nickel(II) bis(3-hydroxybenzoate) tetrahydrate
Ibragimov, Aziz B.; Acta Crystallographica Section E 72 (2016) 643–647; doi:10.1107/S2056989016005521

data_2241642
_publ_section_title
;
 Crystal structure of
 bis(triethanolamine-\k^3^<i>N</i>,<i>O</i>,<i>O</i>')nickel(II)
 bis(3-hydroxybenzoate) tetrahydrate
;
_journal_coeditor_code           WM5282
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              643
_journal_page_last               647
_journal_paper_doi               10.1107/S2056989016005521
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Ni (C6 H15 N O3)2] (C7 H5 O3)2, 4H2 O'
_chemical_formula_moiety         'C12 H30 N2 Ni O6 2+, 2(C7 H5 O3 -), 4(H2 O)'
_chemical_formula_sum            'C26 H48 N2 Ni O16'
_chemical_formula_weight         703.37
_chemical_name_systematic
;
Bis(triethanolamine-\k^3^<i>N</i>,<i>O</i>,<i>O</i>')nickel(II)
bis(3-hydroxybenzoate) tetrahydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                90
_cell_angle_beta                 106.1835(15)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.40515(12)
_cell_length_b                   21.4397(3)
_cell_length_c                   9.48944(14)
_cell_measurement_reflns_used    7605
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.7900
_cell_measurement_theta_min      4.1110
_cell_volume                     1642.27(4)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_solution
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.2576
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent Xcalibur Ruby'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12555
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.935
_diffrn_reflns_theta_min         4.124
_exptl_absorpt_coefficient_mu    1.503
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91206
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis PRO</i>; Agilent, 2014)
;
_exptl_crystal_colour            light-green
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_description       prism
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.439
_refine_ls_extinction_coef       0.0013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3399
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0717P)^2^+0.3396P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1148
_reflns_number_gt                3066
_reflns_number_total             3399
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5282sup1.cif
_cod_data_source_block           I
_cod_database_code               2241642
_cod_database_fobs_code          2241642