Crystal structure of [NiHg(SCN)~4~(CH~3~OH)~2~]~<i>n~</i>
Weil, Matthias; Häusler, Thomas; Acta Crystallographica Section E 70 (2014) 48–50; doi:10.1107/S1600536814009532

data_2239792
_publ_section_title
;
 Crystal structure of [NiHg(SCN)~4~(CH~3~OH)~2~]~<i>n~</i>
;
_journal_coeditor_code           HB0003
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              48
_journal_page_last               50
_journal_paper_doi               10.1107/S1600536814009532
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Ni Hg (N C S)4 (C H4 O)2]'
_chemical_formula_moiety         'C6 H8 Hg N4 Ni O2 S4'
_chemical_formula_sum            'C6 H8 Hg N4 Ni O2 S4'
_chemical_formula_weight         555.70
_chemical_name_common
;
Nickel tetrathiocyanatomercurate(II) methanol disolvate
;
_chemical_name_systematic
<i>catena</i>-Poly[[bis(methanol-\k<i>O</i>)nickel(II)]-di-\m-thiocyanato-\k^4^<i>N</i>:<i>S</i>-mercurate(II)-di-\m-thiocyanato-\k^4^<i>N</i>:<i>S</i>]
_space_group_IT_number           122
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.1746(3)
_cell_length_b                   10.1746(3)
_cell_length_c                   29.5107(11)
_cell_measurement_reflns_used    9082
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      39.947
_cell_measurement_theta_min      2.879
_cell_volume                     3055.02(17)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'ATOMS for Windows (Dowty, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w and \f scans'
_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  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0545
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            17699
_diffrn_reflns_theta_full        39.99
_diffrn_reflns_theta_max         39.99
_diffrn_reflns_theta_min         2.76
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.814
_exptl_absorpt_correction_T_max  .7479
_exptl_absorpt_correction_T_min  .5665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2008)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       spherical
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.630
_refine_diff_density_min         -1.456
_refine_ls_abs_structure_details 'Flack (1983), 2098 Friedel pairs'
_refine_ls_abs_structure_Flack   0.011(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_reflns         4684
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0263
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0493
_refine_ls_wR_factor_ref         0.0505
_reflns_number_gt                4214
_reflns_number_total             4684
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hb0003sup1.cf
_cod_data_source_block           I
_cod_database_code               2239792
_cod_database_fobs_code          2239792