Incorporation of Mn(II) and Fe(II) into Uranyl Carboxyphosphonates
Alsobrook, Andrea N.; Alekseev, Evgeny V.; Depmeier, Wulf; Albrecht-Schmitt, Thomas E.; Crystal Growth & Design 11 (2011) 2358–; doi:10.1021/cg200127a

data_4500697
_publ_section_title
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 Incorporation of Mn(II) and Fe(II) into Uranyl Carboxyphosphonates
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2358
_journal_paper_doi               10.1021/cg200127a
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C6 H6 Mn2 O47.30 P3 U6'
_chemical_formula_sum            'C6 H6 Mn2 O47.3 P3 U6'
_chemical_formula_weight         2465.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           204
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 2 2 3'
_symmetry_space_group_name_H-M   'I m -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            16
_cell_length_a                   26.4013(4)
_cell_length_b                   26.4013(4)
_cell_length_c                   26.4013(4)
_cell_measurement_reflns_used    3462
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.18
_cell_volume                     18402.5(5)
_computing_cell_refinement       'SMART, SAINT'
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXCIF-97 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  '0.3 /w exposure'
_diffrn_measurement_method       'BRUKER APEX'
_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  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0120
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            110070
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count na
_diffrn_standards_interval_time  na
_diffrn_standards_number         na
_exptl_absorpt_coefficient_mu    21.795
_exptl_absorpt_correction_T_max  0.309
_exptl_absorpt_correction_T_min  0.265
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SHLEPREP
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.560
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             17078
_exptl_crystal_size_max          0.06280
_exptl_crystal_size_mid          0.05631
_exptl_crystal_size_min          0.05388
_refine_diff_density_max         1.607
_refine_diff_density_min         -1.205
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3759
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0185
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0143P)^2^+263.6978P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0400
_refine_ls_wR_factor_ref         0.0411
_reflns_number_gt                3462
_reflns_number_total             3759
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200127a_si_001.cif
_cod_data_source_block           im3
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'nm' 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 
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_cod_original_formula_sum        'C6 H6 Mn2 O47.30 P3 U6'
_cod_database_code               4500697