Assembly of novel organic-decorated quaternary TM-Hg-Sb-Q compounds (TM = Mn, Fe, Co; Q = S, Se) by the combination of three types of metal coordination geometries.
Wang, Kai-Yao; Zhou, Liu-Jiang; Feng, Mei-Ling; Huang, Xiao-Ying; Dalton transactions (Cambridge, England : 2003) 41 (2012) 6689–6695; doi:10.1039/c2dt30366c

data_7019154
_publ_section_title
;
 Assembly of novel organic-decorated quaternary TM-Hg-Sb-Q compounds (TM =
 Mn, Fe, Co; Q = S, Se) by the combination of three types of metal
 coordination geometries.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6689
_journal_page_last               6695
_journal_paper_doi               10.1039/c2dt30366c
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C6 H18 Fe Hg N4 Sb2 Se5'
_chemical_formula_sum            'C6 H18 Fe Hg N4 Sb2 Se5'
_chemical_formula_weight         1040.98
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                69.494(5)
_cell_angle_beta                 78.655(5)
_cell_angle_gamma                86.608(4)
_cell_formula_units_Z            2
_cell_length_a                   7.5282(4)
_cell_length_b                   10.7335(6)
_cell_length_c                   12.5982(8)
_cell_measurement_reflns_used    2872
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.0142
_cell_measurement_theta_min      2.7542
_cell_volume                     934.80(10)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0642
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8015
_diffrn_reflns_theta_full        26.75
_diffrn_reflns_theta_max         26.75
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    21.532
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis CCD; Oxford, 2006'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.698
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.446
_refine_diff_density_min         -2.152
_refine_diff_density_rms         0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3943
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0206P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0724
_reflns_number_gt                3139
_reflns_number_total             3943
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30366c.txt
_cod_data_source_block           compound-3-KW3-36I
_cod_database_code               7019154