Syntheses and structures of two coordination polymers formed by Ni(cyclam)2+ cations and sulfate anions
Tsymbal, Liudmyla V.; Andriichuk, Irina L.; Bahrin, Lucian G.; Lampeka, Yaroslaw D.; Acta Crystallographica Section E Crystallographic Communications 81 (2025) –; doi:10.1107/S2056989024012337

data_2023342
_publ_section_title
;
 Syntheses and structures of two coordination polymers formed by
 Ni(cyclam)2+ cations and sulfate anions
;
_journal_coeditor_code           HB8118
_journal_issue                   2
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989024012337
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          '[Ni (S O4) (C10 H24 N4)]'
_chemical_formula_moiety         'C10 H24 N4 Ni O4 S'
_chemical_formula_sum            'C10 H24 N4 Ni O4 S'
_chemical_formula_weight         355.10
_chemical_name_systematic
<i>catena</i>-Poly[[(1,4,8,11-tetraazacyclotetradecane-\k^4^<i>N</i>^1^,<i>N</i>^4^,<i>N</i>^8^,<i>N</i>^11^)nickel(II)]-\m~2~-sulfato-\k^2^<i>O</i>^3^:<i>O</i>^4^]
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_cell_angle_alpha                108.308(7)
_cell_angle_beta                 102.767(7)
_cell_angle_gamma                99.145(6)
_cell_formula_units_Z            2
_cell_length_a                   7.9935(6)
_cell_length_b                   8.3181(6)
_cell_length_c                   12.1998(9)
_cell_measurement_reflns_used    2779
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8810
_cell_measurement_theta_min      2.6220
_cell_volume                     727.87(11)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1593
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7381
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.837
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.495
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            'clear light violet'
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_description       prism
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.414
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2965
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0379
_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^)+(0.0285P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0795
_reflns_number_gt                2356
_reflns_number_total             2965
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb8118.cif
_cod_data_source_block           I
_cod_original_cell_volume        727.88(10)
_cod_database_code               2023342
_shelx_estimated_absorpt_t_min   0.865
_shelx_estimated_absorpt_t_max   0.943
_shelx_hkl_checksum              27157
_shelx_res_checksum              76265