Crystal and molecular structure of [Ni{2-H~2~NC(=O)C~5~H~4~N}~2~(H~2~O)~2~][Ni{2,6-(O~2~C)~2~C~5~H~3~N}~2~]·4.67H~2~O; DFT studies on hydrogen bonding energies in the crystal
Chahkandi, Mohammad; Keivanloo Shahrestanaki, Abolfazl; Mirzaei, Masoud; Nawaz Tahir, Muhammad; Mague, Joel T.; Acta Crystallographica Section B 76 (2020) –; doi:10.1107/S2052520620006472

data_2108621
_publ_section_title
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 Crystal and molecular structure of
 [Ni{2-H~2~NC(=O)C~5~H~4~N}~2~(H~2~O)~2~][Ni{2,6-(O~2~C)~2~C~5~H~3~N}~2~]&#x00B7;4.67H~2~O;
 DFT studies on hydrogen bonding energies in the crystal
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_journal_coeditor_code           BM5124SUP1
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520620006472
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C26 H31.34 N6 Ni2 O16.67'
_chemical_formula_moiety
'C14 H6 N2 Ni O8, C12 H16 N4 Ni O4, 4.67(H2 O)'
_chemical_formula_sum            'C26 H31.34 N6 Ni2 O16.67'
_chemical_formula_weight         813.49
_chemical_name_systematic
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Diaqua-bis(pyridine-2-carboxamide-N,O)-nickel(ii) 
bis(2,6-pyridinedicarboxylato)-nickel(ii) 4.67-hydrate
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                82.035(4)
_cell_angle_beta                 74.232(3)
_cell_angle_gamma                79.373(3)
_cell_formula_units_Z            2
_cell_length_a                   10.1294(7)
_cell_length_b                   12.2011(9)
_cell_length_c                   14.2430(11)
_cell_measurement_reflns_used    5643
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.526
_cell_measurement_theta_min      2.159
_cell_volume                     1657.7(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material
;
WinGX (Farrugia, 1999) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL-2014/6  (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 0.76
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       \w
_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  0.0472
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20962
_diffrn_reflns_theta_full        27.526
_diffrn_reflns_theta_max         27.526
_diffrn_reflns_theta_min         2.159
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.221
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_correction_T_min  0.640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             839
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.071
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         7584
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0406
_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^)+(0.0540P)^2^+0.0685P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1126
_reflns_number_gt                5642
_reflns_number_total             7584
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm5124sup1.cif
_cod_data_source_block           I
_cod_database_code               2108621
_publcif_datablock.id            {c0f4e083-065d-4891-8c57-d8e66a4a1f82}
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              2814
_shelx_hkl_checksum              88915
_publcif_info_exptl_table_max_cols 5
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