Crystal structure of diaquabis(2-chloropyridine-κ<i>N</i>)bis(thiocyanato-κ<i>N</i>)nickel(II)
Suckert, Stefan; Jess, Inke; Näther, Christian; Acta Crystallographica Section E 72 (2016) 1492–1494; doi:10.1107/S2056989016015218

data_2241866
_publ_section_title
;
 Crystal structure of
 diaquabis(2-chloropyridine-\k<i>N</i>)bis(thiocyanato-\k<i>N</i>)nickel(II)
;
_journal_coeditor_code           WM5326
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1492
_journal_page_last               1494
_journal_paper_doi               10.1107/S2056989016015218
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Ni (N C S)2 (C5 H4 Cl N)2 (H2 O)2]'
_chemical_formula_moiety         'C12 H12 Cl2 N4 Ni O2 S2'
_chemical_formula_sum            'C12 H12 Cl2 N4 Ni O2 S2'
_chemical_formula_weight         437.99
_chemical_name_systematic
;
Diaquabis(2-chloropyridine-\k<i>N</i>)bis(thiocyanato-\k<i>N</i>)nickel(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 125.560(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.5045(15)
_cell_length_b                   7.5486(5)
_cell_length_c                   14.9387(11)
_cell_measurement_reflns_used    7195
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.047
_cell_measurement_theta_min      2.796
_cell_volume                     1789.3(3)
_computing_cell_refinement
;
X-Area (Stoe, 2008)
;
_computing_data_collection
;
X-Area (Stoe, 2008)
;
_computing_data_reduction
;
X-Area (Stoe, 2008)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'STOE IPDS-1'
_diffrn_measurement_method       'Phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0862
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7195
_diffrn_reflns_theta_full        25.047
_diffrn_reflns_theta_max         25.047
_diffrn_reflns_theta_min         2.796
_exptl_absorpt_coefficient_mu    1.627
_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(X-Red and X-Shape; Stoe, 2008)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.1364
_exptl_crystal_size_mid          0.0919
_exptl_crystal_size_min          0.0605
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.865
_refine_ls_extinction_coef       0.0046(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2014/7 (Sheldrick 2015)
;
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         1568
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0492
_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^)+(0.0887P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1226
_reflns_number_gt                1321
_reflns_number_total             1568
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5326sup1.cif
_cod_data_source_block           I
_cod_database_code               2241866
_cod_database_fobs_code          2241866
_shelx_hkl_checksum              77263
_shelx_res_checksum              34189