Unsaturated Mn complex decorated hybrid thioarsenates: Syntheses, crystal structures and physical properties
Yue, Cheng-Yang; Lei, Xiao-Wu; Tian, Ya-Wei; Xu, Jing; Bai, Yi-Qun; Wang, Fei; Zhou, Peng-Fei; Liu, Xiao-Fan; Yi, Fei-Yan; Journal of Solid State Chemistry 235 (2016) 183–192; doi:10.1016/j.jssc.2016.01.003

data_1561603
_publ_section_title
;
 Unsaturated Mn complex decorated hybrid thioarsenates: Syntheses, crystal
 structures and physical properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              183
_journal_page_last               192
_journal_paper_doi               10.1016/j.jssc.2016.01.003
_journal_volume                  235
_journal_year                    2016
_chemical_formula_sum            'C12 H40 As2 Mn3 N8 S8'
_chemical_formula_weight         867.66
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                86.6880(10)
_cell_angle_beta                 87.0220(10)
_cell_angle_gamma                87.1870(10)
_cell_formula_units_Z            1
_cell_length_a                   6.9653(5)
_cell_length_b                   10.4907(8)
_cell_length_c                   10.9343(8)
_cell_measurement_temperature    296(2)
_cell_volume                     795.72(10)
_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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9247
_diffrn_reflns_theta_full        27.62
_diffrn_reflns_theta_max         27.62
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    3.780
_exptl_absorpt_correction_T_max  0.8635
_exptl_absorpt_correction_T_min  0.7519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             437
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.857
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         3582
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0268
_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^)+(0.0249P)^2^+0.4623P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0635
_refine_ls_wR_factor_ref         0.0667
_reflns_number_gt                3093
_reflns_number_total             3582
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2016-235-183.CIF
_cod_data_source_block           C12N8H40Mn3As2S8
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1561603