Tetraaqua(ethane-1,2-diamine-κ2 N,N′)nickel(II) naphthalene-1,5-disulfonate dihydrate
Suyunov, Jabbor R.; Turaev, Khayit Kh.; Alimnazarov, Bekmurod Kh.; Ibragimov, Aziz B.; Mengnorov, Islombek J.; Rasulov, Abdusamat A.; Ashurov, Jamshid M.; IUCrData 8 (2023) x231032–; doi:10.1107/S2414314623010325

data_1570561
_publ_section_title
;
 Tetraaqua(ethane-1,2-diamine-\k2 N,N&#x2032;)nickel(II)
 naphthalene-1,5-disulfonate dihydrate
;
_journal_coeditor_code           WM4202
_journal_issue                   12
_journal_name_full               IUCrData
_journal_page_first              x231032
_journal_paper_doi               10.1107/S2414314623010325
_journal_volume                  8
_journal_year                    2023
_chemical_formula_iupac
'[Ni (C2 H8 N2) (H2 O1)4] (C10 H6 O6 S2), 2H2 O'
_chemical_formula_moiety
'C2 H16 N2 Ni O4 2+, C10 H6 O6 S2 2-, 2(H2 O)'
_chemical_formula_sum            'C12 H26 N2 Ni O12 S2'
_chemical_formula_weight         513.18
_chemical_name_systematic
;
Tetraaqua(ethane-1,2-diamine-\k^2^<i>N</i>,<i>N</i>')nickel(II)
naphthalene-1,5-disulfonate dihydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_cell_angle_alpha                90
_cell_angle_beta                 108.692(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.4103(3)
_cell_length_b                   10.1338(2)
_cell_length_c                   13.4284(2)
_cell_measurement_reflns_used    8478
_cell_measurement_temperature    291.15
_cell_measurement_theta_max      71.3080
_cell_measurement_theta_min      3.7790
_cell_volume                     1986.44(7)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>pubCIF</i> (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      291.15
_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 0.992
_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  0.0371
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10963
_diffrn_reflns_theta_full        69.9455
_diffrn_reflns_theta_max         71.4550
_diffrn_reflns_theta_min         3.8080
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.985
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.333
_refine_ls_extinction_coef       0.00087(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         1926
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0296
_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^)+(0.0539P)^2^+1.9301P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0851
_reflns_number_gt                1881
_reflns_number_total             1926
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4202.cif
_cod_data_source_block           I
_cod_database_code               1570561
_shelx_estimated_absorpt_t_min   0.402
_shelx_estimated_absorpt_t_max   0.503
_shelx_hkl_checksum              14111
_shelx_res_checksum              14111