Manganese mercury selenocyanate, MnHg(SeCN)~4~
Wang, Xin Qiang; Yu, Wen Tao; Xu, Dong; Sun, Haiqing; Liu, Wei Liang; Acta Crystallographica, Section E 63 (2007) i48–i49; doi:10.1107/S1600536807001808

data_2212298
_publ_section_title
;
Manganese mercury selenocyanate, MnHg(SeCN)~4~
;
_journal_coeditor_code           MG2011
_journal_issue                   2
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i48
_journal_page_last               i49
_journal_paper_doi               10.1107/S1600536807001808
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Mn Hg (Se C N)4'
_chemical_formula_moiety         'C4 Hg Mn N4 Se4'
_chemical_formula_sum            'C4 Hg Mn N4 Se4'
_chemical_formula_weight         675.45
_chemical_name_common            'Manganese mercury selenocyanate'
_chemical_name_systematic
;
Manganese mercury selenocyanate
;
_space_group_IT_number           82
_space_group_name_Hall           'I -4'
_space_group_name_H-M_alt        'I -4'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_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            2
_cell_length_a                   11.4545(4)
_cell_length_b                   11.4545(4)
_cell_length_c                   4.5803(4)
_cell_measurement_reflns_used    1245
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      34.19
_cell_measurement_theta_min      2.51
_cell_volume                     600.96(6)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker APEX2 CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0581
_diffrn_reflns_av_sigmaI/netI    0.0920
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2040
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         35.83
_diffrn_reflns_theta_min         2.51
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    25.887
_exptl_absorpt_correction_T_max  0.096
_exptl_absorpt_correction_T_min  0.032
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(APEX2; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.733
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             586
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.367
_refine_diff_density_min         -4.404
_refine_ls_abs_structure_details 'Flack (1983), 528 Friedel pairs'
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_coef       0.0045(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         1282
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0521
_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^)+(0.0617P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1337
_reflns_number_gt                1030
_reflns_number_total             1282
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            mg2011.cif
_cod_database_code               2212298