Phosphorous Acid and Arsenious Acid as Ligands
Maxim N. Sokolov; Alexander V.Virovets; Danil N. Dybtsev; Elena V. Chubarova; Vladimir P.Fedin; Dieter Fenske; Inorganic Chemistry 40 (2001) 4816–4817; doi:10.1021/ic015520p

data_4320271
_publ_contact_author
;
        Prof. Valdimir P.Fedin
        Institute of Inorganic Chemistry SD RAS
        Ak.Lavrentiev prosp. 3
        Novosibirsk 630090
        Russia
;
_publ_contact_author_email       cluster@che.nsk.su
_publ_contact_author_fax         '007 3832 344489'
_publ_contact_author_phone       none
_publ_section_title
;
 Phosphorous Acid and Arsenious Acid as Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4816
_journal_page_last               4817
_journal_paper_doi               10.1021/ic015520p
_journal_volume                  40
_journal_year                    2001
_chemical_formula_structural
'(Mo3 S4 Cl3 (H2 O)6 Pd (P (O H)3))2 (C36 H36 N24 O12) Cl2 . 20(H2 O)'
_chemical_formula_sum            'C36 H106 Cl8 Mo6 N24 O50 P2 Pd2 S8'
_chemical_formula_weight         3065.91
_chemical_melting_point          ?
_chemical_name_common            none
_chemical_name_systematic
;
 Bis(tetra(mu3-thio)(phosporoustrihydroxo)trichlorohexaaquatrimolybdenum
palladium) cucurbituril dichloride dodecahydrate
;
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_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                   21.669(6)
_cell_length_b                   21.669(6)
_cell_length_c                   21.669(6)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    212(2)
_cell_measurement_theta_max      19
_cell_measurement_theta_min      15
_cell_volume                     10175(5)
_computing_cell_refinement       'STOE STADI4 software'
_computing_data_collection       'STOE STADI4 software'
_computing_data_reduction        'XRED (STOE)'
_computing_molecular_graphics    'local programs'
_computing_publication_material  'local programs'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      212(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'STOE STADI4 Diffractometer'
_diffrn_measurement_method       \q/2\q
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       -1
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            3953
_diffrn_reflns_theta_full        28.01
_diffrn_reflns_theta_max         28.01
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.565
_exptl_absorpt_correction_T_max  0.659
_exptl_absorpt_correction_T_min  0.630
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'XRED (STOE)'
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    2.001
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6112
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.32
_refine_diff_density_max         1.798
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.183
_refine_ls_extinction_coef       0.00019(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3953
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0599
_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^)+(0.0667P)^2^+105.1865P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1462
_refine_ls_wR_factor_ref         0.1771
_reflns_number_gt                2832
_reflns_number_total             3953
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic015520p_s1_1.cif
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'none' was changed to '?' - the value
is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4320271