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_2021039
_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, C3 H7 N O, 4.25H2 O1'
_chemical_formula_moiety
'C38 H26 N10 Ni 2+, O4 S 2-, C3 H7 N O, 4.25(H2 O1)'
_chemical_formula_sum            'C41 H41.5 N11 Ni O9.25 S'
_chemical_formula_weight         925.10
_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--dimethylformamide--water (1/1/4.25)'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   13.406(5)
_cell_length_b                   24.365(5)
_cell_length_c                   28.114(5)
_cell_measurement_reflns_used    5212
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.95
_cell_measurement_theta_min      3.60
_cell_volume                     9183(4)
_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 0.996
_diffrn_measured_fraction_theta_max 0.863
_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  0.1662
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            32970
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         29.397
_diffrn_reflns_theta_min         3.645
_exptl_absorpt_coefficient_mu    0.533
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            light_red
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_description       fragment
_exptl_crystal_F_000             3844
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.672
_refine_diff_density_min         -0.522
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.845
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         10959
_refine_ls_number_restraints     552
_refine_ls_restrained_S_all      0.828
_refine_ls_R_factor_all          0.2171
_refine_ls_R_factor_gt           0.0860
_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^)+(0.1868P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2284
_refine_ls_wR_factor_ref         0.3340
_reflns_number_gt                4106
_reflns_number_total             10959
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sk3681sup1.cif
_cod_data_source_block           III
_cod_original_formula_sum        'C41 H41.50 N11 Ni O9.25 S'
_cod_database_code               2021039
_shelx_hkl_checksum              13638
_shelx_res_checksum              36368
_shelx_fab_checksum              98604
_cod_database_fobs_code 2021039