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_2021037
_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      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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            4
_cell_length_a                   9.8015(6)
_cell_length_b                   20.9572(15)
_cell_length_c                   21.7012(17)
_cell_measurement_reflns_used    4887
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.08
_cell_measurement_theta_min      3.75
_cell_volume                     4457.7(5)
_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 0.891
_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  0.0849
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            19326
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.897
_diffrn_reflns_theta_min         3.633
_exptl_absorpt_coefficient_mu    0.528
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            light_red
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_description       needle
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.308
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1523 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.006(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         9840
_refine_ls_number_restraints     586
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.1296
_refine_ls_R_factor_gt           0.0738
_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^)+(0.0908P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1740
_refine_ls_wR_factor_ref         0.2095
_reflns_number_gt                5651
_reflns_number_total             9840
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sk3681sup1.cif
_cod_data_source_block           I
_cod_database_code               2021037
_cod_database_fobs_code          2021037
_shelx_hkl_checksum              48005
_shelx_res_checksum              35522
_shelx_fab_checksum              77346