#------------------------------------------------------------------------------
#$Date: 2025-07-05 13:10:14 +0300 (Sat, 05 Jul 2025) $
#$Revision: 300370 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/05/1570561.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1570561
loop_
_publ_author_name
'Suyunov, Jabbor R.'
'Turaev, Khayit Kh.'
'Alimnazarov, Bekmurod Kh.'
'Ibragimov, Aziz B.'
'Mengnorov, Islombek J.'
'Rasulov, Abdusamat A.'
'Ashurov, Jamshid M.'
_publ_section_title
;
 Tetraaqua(ethane-1,2-diamine-κ2 N,N′)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-κ²N,N')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 et al.,  2009)
;
_computing_publication_material
;
pubCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (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       'ω 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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0539P)²+1.9301P] where P=(Fo²+2Fc²)/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 > 2σ(I)'
_cod_data_source_file            wm4202.cif
_cod_data_source_block           I
_cod_database_code               1570561
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.402
_shelx_estimated_absorpt_t_max   0.503
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni1 0.750000 0.31595(4) 0.500000 0.02364(16) Uani d 1 . .
O O1W 0.66391(10) 0.16745(13) 0.51659(11) 0.0345(3) Uani d 1 . .
H H1WA 0.6474(19) 0.106(2) 0.4714(17) 0.055(8) Uiso d 1 . .
H H1WB 0.6172(15) 0.191(3) 0.532(3) 0.069(10) Uiso d 1 . .
O O2W 0.69189(10) 0.31220(13) 0.33422(11) 0.0341(3) Uani d 1 . .
H H2WA 0.6830(19) 0.2367(15) 0.306(2) 0.051(7) Uiso d 1 . .
H H2WB 0.6401(11) 0.350(3) 0.312(2) 0.059(8) Uiso d 1 . .
N N1 0.83603(11) 0.46867(16) 0.48778(13) 0.0301(3) Uani d 1 . .
H H1A 0.8373(19) 0.473(3) 0.4228(11) 0.048(7) Uiso d 1 . .
H H1B 0.8942(9) 0.459(2) 0.5276(18) 0.050(7) Uiso d 1 . .
C C6 0.80179(13) 0.59247(19) 0.52035(16) 0.0363(4) Uani d 1 . .
H H6A 0.825144 0.667734 0.492234 0.044 Uiso calc 1 . .
H H6B 0.822909 0.599187 0.596421 0.044 Uiso calc 1 . .
S S1 0.57628(3) 0.54449(4) 0.76422(3) 0.02430(16) Uani d 1 . .
O O1 0.59637(9) 0.54691(13) 0.87797(10) 0.0337(3) Uani d 1 . .
O O2 0.47965(9) 0.56091(14) 0.70702(11) 0.0369(3) Uani d 1 . .
O O3 0.61490(9) 0.42790(12) 0.73007(11) 0.0343(3) Uani d 1 . .
C C1 0.63244(11) 0.68365(16) 0.73175(13) 0.0231(3) Uani d 1 . .
C C2 0.57843(12) 0.78162(18) 0.67353(14) 0.0281(4) Uani d 1 . .
H H2 0.514988 0.774290 0.653357 0.034 Uiso calc 1 . .
C C3 0.61849(12) 0.89311(18) 0.64417(14) 0.0301(4) Uani d 1 . .
H H3 0.581294 0.959325 0.604714 0.036 Uiso calc 1 . .
C C4 0.71119(12) 0.90538(17) 0.67283(14) 0.0274(4) Uani d 1 . .
H H4 0.736531 0.979213 0.651599 0.033 Uiso calc 1 . .
C C5 0.76989(12) 0.80698(15) 0.73475(13) 0.0224(3) Uani d 1 . .
O O3W 0.52056(11) 0.25077(18) 0.57325(13) 0.0495(4) Uani d 1 . .
H H3WA 0.540(2) 0.304(2) 0.6243(16) 0.062(9) Uiso d 1 . .
H H3WB 0.485(2) 0.196(3) 0.588(3) 0.076(11) Uiso d 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1W Ni1 O1W 2_656 . 86.43(8) ?
O1W Ni1 O2W 2_656 . 86.76(6) ?
O1W Ni1 O2W . . 91.75(6) ?
O1W Ni1 O2W 2_656 2_656 91.74(6) ?
O1W Ni1 O2W . 2_656 86.76(6) ?
O1W Ni1 N1 2_656 . 94.94(6) ?
O1W Ni1 N1 2_656 2_656 178.02(6) ?
O1W Ni1 N1 . . 178.02(6) ?
O1W Ni1 N1 . 2_656 94.94(6) ?
O2W Ni1 O2W 2_656 . 177.95(8) ?
N1 Ni1 O2W . . 89.77(6) ?
N1 Ni1 O2W . 2_656 91.76(6) ?
N1 Ni1 O2W 2_656 2_656 89.77(6) ?
N1 Ni1 O2W 2_656 . 91.77(6) ?
N1 Ni1 N1 . 2_656 83.73(9) ?
Ni1 O1W H1WA . . 120.8(19) ?
Ni1 O1W H1WB . . 117(2) ?
H1WA O1W H1WB . . 107(3) ?
Ni1 O2W H2WA . . 116.0(19) ?
Ni1 O2W H2WB . . 113(2) ?
H2WA O2W H2WB . . 105(3) ?
Ni1 N1 H1A . . 109.5(17) ?
Ni1 N1 H1B . . 114.7(17) ?
H1A N1 H1B . . 105(2) ?
C6 N1 Ni1 . . 108.12(12) ?
C6 N1 H1A . . 112.0(17) ?
C6 N1 H1B . . 107.4(17) ?
N1 C6 C6 . 2_656 109.15(12) ?
N1 C6 H6A . . 109.9 ?
N1 C6 H6B . . 109.9 ?
C6 C6 H6A 2_656 . 109.9 ?
C6 C6 H6B 2_656 . 109.9 ?
H6A C6 H6B . . 108.3 ?
O1 S1 O3 . . 111.79(8) ?
O1 S1 C1 . . 106.65(8) ?
O2 S1 O1 . . 112.96(8) ?
O2 S1 O3 . . 112.27(8) ?
O2 S1 C1 . . 106.06(8) ?
O3 S1 C1 . . 106.55(8) ?
C2 C1 S1 . . 117.40(13) ?
C2 C1 C5 . 7_666 121.20(15) ?
C5 C1 S1 7_666 . 121.41(12) ?
C1 C2 H2 . . 119.9 ?
C1 C2 C3 . . 120.19(16) ?
C3 C2 H2 . . 119.9 ?
C2 C3 H3 . . 119.6 ?
C4 C3 C2 . . 120.71(16) ?
C4 C3 H3 . . 119.6 ?
C3 C4 H4 . . 119.5 ?
C3 C4 C5 . . 120.97(16) ?
C5 C4 H4 . . 119.5 ?
C4 C5 C1 . 7_666 123.08(15) ?
C4 C5 C5 . 7_666 118.94(19) ?
C5 C5 C1 7_666 7_666 117.98(18) ?
H3WA O3W H3WB . . 108(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 O1W 2_656 2.0648(14) ?
Ni1 O1W . 2.0648(14) ?
Ni1 O2W . 2.1170(13) ?
Ni1 O2W 2_656 2.1170(13) ?
Ni1 N1 . 2.0782(16) ?
Ni1 N1 2_656 2.0783(15) ?
O1W H1WA . 0.847(10) ?
O1W H1WB . 0.846(10) ?
O2W H2WA . 0.844(10) ?
O2W H2WB . 0.849(10) ?
N1 H1A . 0.880(10) ?
N1 H1B . 0.889(10) ?
N1 C6 . 1.480(2) ?
C6 C6 2_656 1.512(4) ?
C6 H6A . 0.9700 ?
C6 H6B . 0.9700 ?
S1 O1 . 1.4583(14) ?
S1 O2 . 1.4498(13) ?
S1 O3 . 1.4612(14) ?
S1 C1 . 1.7803(17) ?
C1 C2 . 1.368(2) ?
C1 C5 7_666 1.429(2) ?
C2 H2 . 0.9300 ?
C2 C3 . 1.403(3) ?
C3 H3 . 0.9300 ?
C3 C4 . 1.361(2) ?
C4 H4 . 0.9300 ?
C4 C5 . 1.422(2) ?
C5 C5 7_666 1.428(3) ?
O3W H3WA . 0.846(10) ?
O3W H3WB . 0.844(10) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1W H1WA O1 8_554 0.847(10) 1.993(11) 2.8329(19) 171(3) yes
O1W H1WB O3W . 0.846(10) 1.848(11) 2.692(2) 176(3) yes
O2W H2WA O3 8_554 0.844(10) 2.059(14) 2.8670(19) 160(3) yes
O2W H2WB O2 5_666 0.849(10) 1.994(12) 2.830(2) 168(3) yes
N1 H1A O3 2_656 0.880(10) 2.436(13) 3.274(2) 159(2) yes
N1 H1B O2 6_665 0.889(10) 2.355(19) 3.079(2) 139(2) yes
O3W H3WA O3 . 0.846(10) 1.972(13) 2.794(2) 164(3) yes
O3W H3WB O1 4_546 0.844(10) 2.108(11) 2.950(2) 175(3) yes
C6 H6A Cg1 2_656 0.97 2.93 3.755(2) 143 yes
C6 H6A Cg2 8_564 0.97 2.93 3.755(2) 143 yes
C6 H6B Cg1 7_666 0.97 2.88 3.781(2) 155 yes
C6 H6B Cg2 1_555 0.97 2.88 3.781(2) 155 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Ni1 N1 C6 C6 . . . 2_656 -38.8(2) ?
S1 C1 C2 C3 . . . . -179.17(14) ?
O1 S1 C1 C2 . . . . -113.59(15) ?
O1 S1 C1 C5 . . . 7_666 66.29(15) ?
O2 S1 C1 C2 . . . . 7.07(16) ?
O2 S1 C1 C5 . . . 7_666 -173.05(14) ?
O3 S1 C1 C2 . . . . 126.87(14) ?
O3 S1 C1 C5 . . . 7_666 -53.25(16) ?
C1 C2 C3 C4 . . . . 0.1(3) ?
C2 C3 C4 C5 . . . . -1.1(3) ?
C3 C4 C5 C1 . . . 7_666 -178.96(17) ?
C3 C4 C5 C5 . . . 7_666 1.1(3) ?
C5 C1 C2 C3 7_666 . . . 1.0(3) ?
