A strongly fluorescent Ni^II^ complex with 2-(2-hydroxyethyl)pyridine ligands: synthesis, characterization and theoretical analysis and comparison with a related polymeric Cu^II^ complex
Zeghouan, Ouahida; Dems, Mohamed AbdEsselem; Sellami, Seifeddine; Merazig, Hocine; Daran, Jean Claude; Acta Crystallographica Section E 74 (2018) 1042–1048; doi:10.1107/S2056989018009301

data_2242551
_publ_section_title
;
 A strongly fluorescent Ni^II^ complex with 2-(2-hydroxyethyl)pyridine
 ligands: synthesis, characterization and theoretical analysis and
 comparison with a related polymeric Cu^II^ complex
;
_journal_coeditor_code           VN2135
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1042
_journal_page_last               1048
_journal_paper_doi               10.1107/S2056989018009301
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Ni (C7 H9 N O)2 (H2 O)2] (N O3)2'
_chemical_formula_moiety         'C14 H22 N2 Ni O4 2+, 2(N O3 -)'
_chemical_formula_structural     'C14 H22 N4 Ni1 O10'
_chemical_formula_sum            'C14 H22 N4 Ni O10'
_chemical_formula_weight         465.05
_chemical_name_common
'Diaqua[bis(2-(2-hydroxyethyl)pyridine-\k2N,O) nickel (II)] dinitrate'
_chemical_name_systematic
;
Diaquabis[2-(2-hydroxyethyl)pyridine-\k^2^<i>N</i>,<i>O</i>)nickel(II)
dinitrate
;
_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   mixed
_cell_angle_alpha                96.785(5)
_cell_angle_beta                 113.856(5)
_cell_angle_gamma                109.140(5)
_cell_formula_units_Z            1
_cell_length_a                   7.782(5)
_cell_length_b                   8.185(5)
_cell_length_c                   8.811(5)
_cell_measurement_reflns_used    1536
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.78
_cell_measurement_theta_min      2.75
_cell_volume                     464.0(5)
_computing_cell_refinement
;
SAINT (Bruker, 2006)
;
_computing_data_collection
;
APEX2 (Bruker, 2006)
;
_computing_data_reduction
;
SAINT (Bruker, 2006)
;
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996), ORTEP-3 for Windows (Farrugia,
2012),
PLATON (Spek, 2009)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and
Mercury (Macrae <i>et al.</i>, 2006)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2002 (Burla <i>et al.</i>,  2003)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'Bruker APEXII'
_diffrn_measurement_method       \f
_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  0.0189
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2478
_diffrn_reflns_theta_full        29.100
_diffrn_reflns_theta_max         29.120
_diffrn_reflns_theta_min         3.002
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.109
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            ' green'
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ' prism'
_exptl_crystal_F_000             242
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.286
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         2478
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0182
_refine_ls_R_factor_gt           0.0182
_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^)+(0.0235P)^2^+0.1863P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0506
_refine_ls_wR_factor_ref         0.0506
_reflns_number_gt                2471
_reflns_number_total             2478
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vn2135sup1.cif
_cod_data_source_block           I
_cod_database_code               2242551
_cod_database_fobs_code          2242551
_shelx_hkl_checksum              19390
_shelx_res_checksum              20608