Topological study of diverse hydrogen-bonded patterns found in a system of a nickel(II) complex and the sulfate anion
Harvey, Miguel Angel; Suarez, Sebastián; Zolotarev, Pavel N.; Proserpio, Davide M.; Baggio, Ricardo; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229618002413

data_2021038
_publ_section_title
;
 Topological study of diverse hydrogen-bonded patterns found in a system
 of a nickel(II) complex and the sulfate anion
;
_journal_coeditor_code           SK3681
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618002413
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Ni (C19 H13 N5)2] S O4'
_chemical_formula_moiety         'C38 H26 N10 Ni 2+, O4 S 2-'
_chemical_formula_sum            'C38 H26 N10 Ni O4 S'
_chemical_formula_weight         777.46
_chemical_name_systematic
'Bis[2,6-bis(1<i>H</i>-benzimidazol-2-yl-\k<i>N</i>^3^)pyridine-\k<i>N</i>]nickel(II) sulfate'
_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_Hall           'I -4'
_space_group_name_H-M_alt        'I -4'
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.596(2)
_cell_length_b                   28.596(2)
_cell_length_c                   13.5438(9)
_cell_measurement_reflns_used    3126
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      24.88
_cell_measurement_theta_min      4.02
_cell_volume                     11075.2(13)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_device_type  'Oxford Diffraction Gemini CCD S Ultra'
_diffrn_measurement_method       '\w scans, thick slices'
_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  0.0947
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16294
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.866
_diffrn_reflns_theta_min         3.633
_exptl_absorpt_coefficient_mu    0.425
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            light_red
_exptl_crystal_density_diffrn    0.933
_exptl_crystal_description       needles
_exptl_crystal_F_000             3200
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.233
_refine_ls_abs_structure_details
;
Refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0.45(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.894
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         11374
_refine_ls_number_restraints     586
_refine_ls_restrained_S_all      0.874
_refine_ls_R_factor_all          0.2018
_refine_ls_R_factor_gt           0.0777
_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^)+(0.0593P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1648
_refine_ls_wR_factor_ref         0.2200
_reflns_number_gt                4172
_reflns_number_total             11374
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sk3681sup1.cif
_cod_data_source_block           II
_cod_original_cell_volume        11075.0(17)
_cod_database_code               2021038
_cod_database_fobs_code          2021038
_shelx_hkl_checksum              98395
_shelx_res_checksum              38717
_shelx_fab_checksum              48667