Mixed Anion (Phosphate/Oxalate) Bonding to Iron(III) Materials
Fiona R. Kizewski; Paul Boyle; Dean Hesterberg; James D. Martin; Journal of the American Chemical Society 132 (2010) 2301–2308; doi:10.1021/ja908807b

data_4101910
_publ_contact_author_address
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 Department of Chemistry, North Carolina State University, Raleigh, NC 27695
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_publ_contact_author_email       jdmartin@ncsu.edu
_publ_contact_author_fax         919-515-8909
_publ_contact_author_name        'James D. Martin'
_publ_contact_author_phone       919-515-3402
_publ_section_title
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 Mixed Anion (Phosphate/Oxalate) Bonding to Iron(III) Materials
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2301
_journal_page_last               2308
_journal_paper_doi               10.1021/ja908807b
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C10 H24 Fe5 N4 O40 P8 '
_chemical_formula_sum            'C10 H24 Fe5 N4 O40 P8'
_chemical_formula_weight         1367.31
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                73.7900(15)
_cell_angle_beta                 71.6838(14)
_cell_angle_gamma                79.3001(13)
_cell_formula_units_Z            1
_cell_length_a                   9.7851(3)
_cell_length_b                   9.8986(3)
_cell_length_c                   10.7420(3)
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    173
_cell_measurement_theta_max      28.81
_cell_measurement_theta_min      2.56
_cell_volume                     942.99(5)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex2
_computing_data_reduction        SAINT
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    XS
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measurement_device       'Bruker-Nonius X8 Apex2'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_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            43798
_diffrn_reflns_theta_full        28.99
_diffrn_reflns_theta_max         28.99
_diffrn_reflns_theta_min         0.997
_exptl_absorpt_coefficient_mu    2.36
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9032
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.408
_exptl_crystal_description       prism
_exptl_crystal_F_000             685.10
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.090
_refine_diff_density_min         -0.720
_refine_ls_goodness_of_fit_ref   1.48
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         4456
_refine_ls_R_factor_all          0.044
_refine_ls_R_factor_gt           0.037
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     '1/(\s^2^(F)+0.0005F^2^) '
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.051
_refine_ls_wR_factor_ref         0.051
_reflns_number_gt                4456
_reflns_number_total             5002
_reflns_threshold_expression     'Inet > 1.0\s(Inet)'
_cod_data_source_file            ja908807b_si_002.cif
_cod_data_source_block           x08023
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '.' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-19
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_cod_original_formula_sum        'C10 H24 Fe5 N4 O40 P8 '
_cod_database_code               4101910