Zinc mercury(II) tetrakis(selenocyanate)
Sun, Hai-Qing; Wang, Xin-Qiang; Zhang, Wei-Wei; Acta Crystallographica Section E 69 (2013) i59–; doi:10.1107/S1600536813022502

data_2238469
_publ_section_title
;
 Zinc mercury(II) tetrakis(selenocyanate)
;
_journal_coeditor_code           BR2230
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i59
_journal_paper_doi               10.1107/S1600536813022502
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Hg Zn (N C Se)4]'
_chemical_formula_moiety         'C4 Hg N4 Se4 Zn'
_chemical_formula_sum            'C4 Hg N4 Se4 Zn'
_chemical_formula_weight         685.88
_chemical_name_systematic
;
Zinc mercury(II) tetrakis(selenocyanate)
;
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_atom_sites_solution_primary     isomor
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.27160(10)
_cell_length_b                   11.27160(10)
_cell_length_c                   4.69810(10)
_cell_measurement_reflns_used    1556
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.82
_cell_measurement_theta_min      2.56
_cell_volume                     596.889(15)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.865
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w 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  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2476
_diffrn_reflns_theta_full        32.50
_diffrn_reflns_theta_max         38.10
_diffrn_reflns_theta_min         2.56
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    27.015
_exptl_absorpt_correction_T_max  0.1731
_exptl_absorpt_correction_T_min  0.1271
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(APEX2; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.816
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.347
_refine_diff_density_min         -0.809
_refine_ls_abs_structure_details 'Flack (1983), 467 Friedel pairs'
_refine_ls_abs_structure_Flack   0.026(10)
_refine_ls_extinction_coef       0.0047(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.860
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         1244
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.860
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0260
_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^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0518
_refine_ls_wR_factor_ref         0.0527
_reflns_number_gt                1113
_reflns_number_total             1244
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br2230.cif
_cod_data_source_block           I
_cod_database_code               2238469
_cod_database_fobs_code          2238469