Crystal structure of dirubidium trimercury(II) tetraselenide, Rb2Hg3Se4
Kim, Kang-Woo; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 299–300; doi:10.1515/ncrs-2015-0138

data_8106855
_publ_section_title
;
 Crystal structure of dirubidium trimercury(II) tetraselenide, Rb2Hg3Se4
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              299
_journal_page_last               300
_journal_paper_doi               10.1515/ncrs-2015-0138
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         '2(Rb +), [Hg3 Se4] 2-'
_chemical_formula_sum            'Hg3 Rb2 Se4'
_chemical_formula_weight         1088.55
_chemical_name_systematic
;
dirubidium trimercury(II) tetraselenide
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           72
_space_group_name_Hall           '-I 2 2c'
_space_group_name_H-M_alt        'I b a m'
_atom_sites_solution_hydrogens   .
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.4183(9)
_cell_length_b                   11.6262(17)
_cell_length_c                   14.454(2)
_cell_measurement_reflns_used    928
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.82
_cell_volume                     1078.6(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Diamond 3.2i'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2562
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.325
_diffrn_reflns_theta_min         2.819
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    64.992
_exptl_absorpt_correction_T_max  0.7928
_exptl_absorpt_correction_T_min  0.1585
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            'orange red'
_exptl_crystal_density_diffrn    6.704
_exptl_crystal_description       plate
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.299
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.036
_refine_diff_density_max         2.873
_refine_diff_density_min         -2.642
_refine_diff_density_rms         0.731
_refine_ls_extinction_coef       0.00020(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     25
_refine_ls_number_reflns         687
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0381
_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^)+(0.0850P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1421
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                508
_reflns_number_total             687
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2015-0138_suppl.cif
_cod_data_source_block           Rb2Hg3Se4
_cod_original_cell_volume        1078.5(3)
_cod_database_code               8106855
_shelxl_version_number           2013-4
_shelx_res_checksum              71816
_shelx_hkl_checksum              97033