Oxidative Degradation of Ethers Promoted by Strontium and Barium Tetraphenylimidodiphosphinates
Jesús Morales-Juárez; Raymundo Cea-Olivares; Mónica M. Moya-Cabrera; Vojtech Jancik; Verónica García-Montalvo; Rubén A. Toscano; Inorganic Chemistry 44 (2005) 6924–6926; doi:10.1021/ic050724h

data_4309660
_publ_section_title
;
Oxidative Degradation of Ethers Promoted by Strontium and Barium
Tetraphenylimidodiphosphinates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6924
_journal_page_last               6926
_journal_paper_doi               10.1021/ic050724h
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C104 H96 Ba2 N4 O14 P8'
_chemical_formula_weight         2148.29
_chemical_name_systematic
; 
catena-Poly[bis(\m-(4-hydroxy-butyric acid-O,O")-bis(\m~2~-
(tetraphenylimidophosphinato-O,O,O'))-(tetraphenylimidophosphinato-
O,O')-dibarium  
;
_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                109.106(2)
_cell_angle_beta                 98.516(2)
_cell_angle_gamma                106.300(1)
_cell_formula_units_Z            1
_cell_length_a                   10.678(1)
_cell_length_b                   14.646(1)
_cell_length_c                   18.326(1)
_cell_measurement_reflns_used    9346
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.00
_cell_measurement_theta_min      2.33
_cell_volume                     2506.7(3)
_computing_cell_refinement       'SMART V 5.625 (Bruker, 1999)'
_computing_data_collection       'SMART V 5.625 (Bruker, 1999)'
_computing_data_reduction        'SAINT V 6.23C (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL V 6.10 (Bruker, 1999)'
_computing_publication_material  'SHELXTL V 6.10 (Bruker, 1999)'
_computing_structure_refinement  'SHELXTL V 6.10 (Bruker, 1999)'
_computing_structure_solution    'SHELXTL V 6.10 (Bruker, 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.661
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker Smart Apex CCD diffractometer'
_diffrn_measurement_method       '\y and \w-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  0.0803
_diffrn_reflns_av_sigmaI/netI    0.0952
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            45840
_diffrn_reflns_theta_full        32.75
_diffrn_reflns_theta_max         32.75
_diffrn_reflns_theta_min         1.22
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.972
_exptl_absorpt_correction_T_max  0.8427
_exptl_absorpt_correction_T_min  0.7139
_exptl_absorpt_correction_type   'analytical: face-indexed'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.196
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.633
_refine_diff_density_min         -0.924
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         17920
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1562
_refine_ls_R_factor_gt           0.0591
_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^)+(0.0215P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1309
_reflns_number_gt                7005
_reflns_number_total             17920
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic050724hsi20050506_081704.cif
_cod_data_source_block           03COR248
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2506.6(3)
_cod_database_code               4309660