Novel mercury selenidoantimonates with structures ranging from one-dimensional ribbon to three-dimensional open-framework.
Wang, Kai-Yao; Ye, Dong; Zhou, Liu-Jiang; Feng, Mei-Ling; Huang, Xiao-Ying; Dalton transactions (Cambridge, England : 2003) 42 (2013) 5454–5461; doi:10.1039/c3dt32676d

data_7022656
_publ_section_title
;
 Novel mercury selenidoantimonates with structures ranging from
 one-dimensional ribbon to three-dimensional open-framework.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5454
_journal_page_last               5461
_journal_paper_doi               10.1039/c3dt32676d
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         '2(Hg Sb Se3), C6 H24 N6 Ni'
_chemical_formula_sum            'C6 H24 Hg2 N6 Ni Sb2 Se6'
_chemical_formula_weight         1357.46
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 106.515(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.4656(7)
_cell_length_b                   7.9377(2)
_cell_length_c                   15.2026(5)
_cell_measurement_reflns_used    1431
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.9411
_cell_measurement_theta_min      2.7625
_cell_volume                     2367.77(13)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Windows Word 2003'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 16.2083
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\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  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0633
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4988
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    25.183
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis CCD; Oxford, 2006'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    3.808
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.675
_refine_diff_density_min         -2.150
_refine_diff_density_rms         0.264
_refine_ls_extinction_coef       0.00033(2)
_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   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         2528
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0280P)^2^+2.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0895
_reflns_number_gt                1980
_reflns_number_total             2528
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt32676d.txt
_cod_data_source_block           compound-3-KW3-11D
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7022656