Syntheses, Crystal Structures, and Photocatalytic Properties of a Series of Mercury Thioantimonates Directed by Transition Metal Complexes
Yue, Cheng-Yang; Lei, Xiao-Wu; Liu, Rui-Qiu; Zhang, Hui-Ping; Zhai, Xiu-Rong; Li, Wen-Peng; Zhou, Meng; Zhao, Zhi-Fei; Ma, Yun-Xiang; Yang, Ya-Dong; Crystal Growth & Design 14 (2014) 2411–; doi:10.1021/cg500153u

data_4510254
_publ_section_title
;
 Syntheses, Crystal Structures, and Photocatalytic Properties of a Series
 of Mercury Thioantimonates Directed by Transition Metal Complexes
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2411
_journal_paper_doi               10.1021/cg500153u
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C6 H18 Hg Mn N4 S5 Sb2'
_chemical_formula_weight         805.64
_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                69.156(10)
_cell_angle_beta                 77.224(11)
_cell_angle_gamma                85.238(10)
_cell_formula_units_Z            2
_cell_length_a                   7.427(7)
_cell_length_b                   10.722(10)
_cell_length_c                   12.410(12)
_cell_measurement_temperature    296(2)
_cell_volume                     900.7(15)
_computing_cell_refinement       'APEX2 Software Suite (Bruker,2005)'
_computing_data_collection       'APEX2 Software Suite (Bruker,2005)'
_computing_data_reduction        'APEX2 Software Suite (Bruker,2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       omega-scan
_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  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10187
_diffrn_reflns_theta_full        27.81
_diffrn_reflns_theta_max         27.81
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    12.719
_exptl_absorpt_correction_T_max  0.4294
_exptl_absorpt_correction_T_min  0.3628
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.971
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             738
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.084
_refine_diff_density_min         -2.542
_refine_diff_density_rms         0.293
_refine_ls_extinction_coef       ,
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3991
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0472
_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^)+(0.0725P)^2^+3.3406P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1288
_reflns_number_gt                3116
_reflns_number_total             3991
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500153u_si_006.cif
_cod_data_source_block           C6N4H18MnHgSb2S5
_cod_depositor_comments
'Adding full bibliography for 4510254--4510263.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4510254