Structural Diversity, Optical and Magnetic Properties of a Series of Manganese Thioarsenates with 1,10-Phenanthroline or 2,2'-Bipyridine Ligands: Using Monodentate Methylamine as an Alkalinity Regulator
Guang-Ning Liu; Guo-Cong Guo; Feng Chen; Shuai-Hua Wang; Jing Sun; Jin-Shun Huang; Inorganic Chemistry 51 (2012) 472–482; doi:10.1021/ic201932z

data_4327840
_publ_contact_author_address
; 
State Key Laboratory of Structural Chemistry 
Fujian Institute of Research on the Structure of Matter, 
Chinese Academy of Sciences 
Fuzhou, Fujian 350002 
P. R. China
;
_publ_contact_author_email       gcguo@fjirsm.ac.cn
_publ_contact_author_name        'Prof. Guo-Cong Guo'
_publ_section_title
;
 Structural Diversity, Optical and Magnetic Properties of a Series of
 Manganese Thioarsenates with 1,10-Phenanthroline or 2,2'-Bipyridine
 Ligands: Using Monodentate Methylamine as an Alkalinity Regulator
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              472
_journal_page_last               482
_journal_paper_doi               10.1021/ic201932z
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C36 H26 As2 Mn3 N6 O S6'
_chemical_formula_sum            'C36 H26 As2 Mn3 N6 O S6'
_chemical_formula_weight         1065.65
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 109.372(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1316(11)
_cell_length_b                   20.2390(11)
_cell_length_c                   15.7388(14)
_cell_measurement_reflns_used    7566
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4797
_cell_measurement_theta_min      2.0243
_cell_volume                     3946.1(5)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2002)'
_computing_publication_material  'Siemens SHELXTL^TM^ 5'
_computing_structure_refinement  'Siemens SHELXTL^TM^ 5'
_computing_structure_solution    'Siemens SHELXTL^TM^ 5'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku SCXmini CCD'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28270
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    2.967
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_description       Block
_exptl_crystal_F_000             2116
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.101
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         7328
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1146
_reflns_number_gt                5208
_reflns_number_total             7328
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201932z_si_002_5.cif
_cod_data_source_block           compound_4
_cod_database_code               4327840