Incorporation of a new type of transition metal complex into the thioarsenate anion: syntheses, structures, and properties of two novel compounds [Mn3(2,2'-bipy)3(AsVS4)2]n.nH2O and Mn2(2,2'-bipy)As2IIIS5.
Fu, Ming-Lai; Guo, Guo-Cong; Liu, Xi; Chen, Wen-Tong; Liu, Bing; Huang, Jin-Shun; Inorganic chemistry 45 (2006) 5793–5798; doi:10.1021/ic0600228

data_4350214
_publ_section_title
;
 Incorporation of a new type of transition metal complex into the
 thioarsenate anion: syntheses, structures, and properties of two novel
 compounds [Mn3(2,2'-bipy)3(AsVS4)2]n.nH2O and Mn2(2,2'-bipy)As2IIIS5.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5793
_journal_page_last               5798
_journal_paper_doi               10.1021/ic0600228
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C30 H26 As2 Mn3 N6 O S8'
_chemical_formula_weight         1057.71
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.8628(18)
_cell_length_b                   11.9594(8)
_cell_length_c                   21.3058(15)
_cell_measurement_temperature    293(2)
_cell_volume                     4041.9(6)
_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_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode generator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25211
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    2.995
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere(Rigaku Crystalclear)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             2100
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.904
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         3565
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0497
_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^)+(0.0680P)^2^+14.4282P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1316
_reflns_number_gt                3401
_reflns_number_total             3565
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0600228si20060105_043153.cif
_cod_data_source_block           60
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multiscan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               4350214