Synthesis, crystal structure and Hirshfeld surface analysis of di-aqua-bis-(<i>o</i>-phenyl-enedi-amine-κ<sup>2</sup><i>N</i>,<i>N</i>')nickel(II) naphthalene-1,5-di-sulfonate.
Suyunov, Jabbor R.; Turaev, Khayit Kh; Alimnazarov, Bekmurod Kh; Nazarov, Yusuf E.; Mengnorov, Islombek J.; Ibragimov, Bakhtiyar T.; Ashurov, Jamshid M.; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 1083–1087; doi:10.1107/S2056989023009350

data_2022926
_publ_section_title
;
 Synthesis, crystal structure and Hirshfeld surface analysis of
 di-aqua-bis-(<i>o</i>-phenyl-enedi-amine-&#x3ba;<sup>2</sup><i>N</i>,<i>N</i>')nickel(II)
 naphthalene-1,5-di-sulfonate.
;
_journal_coeditor_code           WM5701
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1083
_journal_page_last               1087
_journal_paper_doi               10.1107/S2056989023009350
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          '[Ni (C6 H8 N2)2 (H2 O1)2] (C10 H6 O6 S2)'
_chemical_formula_moiety         'C12 H20 N4 Ni O2 2+, C10 H6 O6 S2 2-'
_chemical_formula_sum            'C22 H26 N4 Ni O8 S2'
_chemical_formula_weight         597.30
_chemical_name_systematic
;
Diaquabis(<i>o</i>-phenylenediamine-\k^2^<i>N</i>,<i>N</i>')nickel(II)
naphthalene-1,5-disulfonate
;
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_cell_angle_alpha                90
_cell_angle_beta                 111.554(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.7613(3)
_cell_length_b                   7.70540(10)
_cell_length_c                   13.4641(3)
_cell_measurement_reflns_used    6737
_cell_measurement_temperature    563.15
_cell_measurement_theta_max      71.0430
_cell_measurement_theta_min      4.0690
_cell_volume                     1231.36(5)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      563.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11384
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.257
_diffrn_reflns_theta_min         4.083
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.219
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57293
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_description       block
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.488
_refine_ls_extinction_coef       0.0006(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL (Sheldrick, 2015a)
;
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2380
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0480P)^2^+0.8302P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.0971
_reflns_number_gt                2152
_reflns_number_total             2380
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5701sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2022926.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2022926
_cod_database_fobs_code          2022926
_shelx_estimated_absorpt_t_min   0.538
_shelx_estimated_absorpt_t_max   0.661