Di-aqua-bis-(nicotinamide-κN (1))bis-(thio-cyanato-κN)nickel(II).
Pandey, Deepanjali; Narvi, Shahid S.; Mehrotra, Gopal K.; Butcher, Raymond J.; Acta crystallographica. Section E, Structure reports online 70 (2014) m183–; doi:10.1107/S1600536814006771

data_2311229
_publ_section_title
;
 Di-aqua-bis-(nicotinamide-\kN (1))bis-(thio-cyanato-\kN)nickel(II).
;
_journal_coeditor_code           HY2643
_journal_issue                   'Pt 5'
_journal_name_full
'Acta crystallographica. Section E, Structure reports online'
_journal_page_first              m183
_journal_paper_doi               10.1107/S1600536814006771
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Ni (N C S)2 (C6 H6 N2 O)2 (H2 O)2]'
_chemical_formula_moiety         'C14 H16 N6 Ni O4 S2'
_chemical_formula_sum            'C14 H16 N6 Ni O4 S2'
_chemical_formula_weight         455.16
_chemical_name_systematic
;
Diaquabis(nicotinamide-\k<i>N</i>^1^)bis(thiocyanato-\k<i>N</i>)nickel(II)
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.010(18)
_cell_angle_beta                 69.698(17)
_cell_angle_gamma                66.51(2)
_cell_formula_units_Z            1
_cell_length_a                   7.5574(15)
_cell_length_b                   8.2683(19)
_cell_length_c                   9.0056(15)
_cell_measurement_reflns_used    1387
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      37.42
_cell_measurement_theta_min      5.15
_cell_volume                     476.22(18)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2012)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'Agilent Xcalibur Ruby CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8114
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         37.78
_diffrn_reflns_theta_min         5.05
_exptl_absorpt_coefficient_mu    1.271
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2012)'
_exptl_crystal_colour            green-blue
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             234
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.710
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         4752
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0525P)^2^+0.1045P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1248
_reflns_number_gt                3477
_reflns_number_total             4752
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2643sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        476.23(18)
_cod_database_code               2311229