Synthesis, crystal structure and Hirshfeld surface analysis of tetra-aqua-bis-(isonicotinamide-κ<i>N</i><sup>1</sup>)cobalt(II) succinate.
Kansiz, Sevgi; Malinkin, Sergey; Dege, Necmi; Acta crystallographica. Section E, Crystallographic communications 74 (2018) 1026–1029; doi:10.1107/S2056989018008861

data_2312113
_publ_section_title
;
 Synthesis, crystal structure and Hirshfeld surface analysis of
 tetra-aqua-bis-(isonicotinamide-&#x3ba;<i>N</i><sup>1</sup>)cobalt(II)
 succinate.
;
_journal_coeditor_code           SU5446
_journal_issue                   'Pt 7'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1026
_journal_page_last               1029
_journal_paper_doi               10.1107/S2056989018008861
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Co (C6 H6 N2 O1)2 (H2 O1)4] (C4 H4 O4)'
_chemical_formula_moiety         'C12 H20 Co N4 O6 2+, C4 H4 O4 2-'
_chemical_formula_sum            'C16 H24 Co N4 O10'
_chemical_formula_weight         491.32
_chemical_name_common
;
Tetraaquabis(isonicotinamide-\k<i>N</i>^1^)cobalt(II) succinate
;
_chemical_name_systematic
;
Tetraaquabis(isonicotinamide-\k<i>N</i>^1^)cobalt(II) butanedioate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 112.489(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.6757(8)
_cell_length_b                   10.0381(8)
_cell_length_c                   11.4947(10)
_cell_measurement_reflns_used    8789
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.16
_cell_measurement_theta_min      3.05
_cell_volume                     1031.53(16)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_reduction
;
X-RED32 (Stoe & Cie, 2002)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXL2017 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5748
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.498
_diffrn_reflns_theta_min         4.043
_exptl_absorpt_coefficient_mu    0.894
_exptl_absorpt_correction_T_max  0.7695
_exptl_absorpt_correction_T_min  0.6635
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(X-RED32; Stoe & Cie, 2002)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_description       prism
_exptl_crystal_F_000             510
_exptl_crystal_size_max          0.680
_exptl_crystal_size_mid          0.493
_exptl_crystal_size_min          0.370
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.376
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2125
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0337
_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^)+(0.0544P)^2^+0.0723P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0868
_reflns_number_gt                1709
_reflns_number_total             2125
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5446sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1031.53(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312113
_shelx_hkl_checksum              69515
_shelx_res_checksum              33070
_cod_database_fobs_code 2312113