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_4500698
_publ_section_title
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 Incorporation of Mn(II) and Fe(II) into Uranyl Carboxyphosphonates
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_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         'C12 H12 Mn4 O57.75 P6 U5'
_chemical_formula_sum            'C12 H12 Mn4 O57.75 P6 U5'
_chemical_formula_weight         2675.95
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.7840(10)
_cell_angle_beta                 72.1790(10)
_cell_angle_gamma                79.3850(10)
_cell_formula_units_Z            2
_cell_length_a                   12.7708(13)
_cell_length_b                   14.5298(14)
_cell_length_c                   18.8587(19)
_cell_measurement_reflns_used    12450
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      1.43
_cell_volume                     3265.5(6)
_computing_cell_refinement       'SMART, SAINT'
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'BRUKER APEX'
_diffrn_measurement_method       '0.3 w/exposure'
_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  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            38594
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.43
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count nm
_diffrn_standards_interval_time  nm
_diffrn_standards_number         nm
_exptl_absorpt_coefficient_mu    13.356
_exptl_absorpt_correction_T_max  0.522
_exptl_absorpt_correction_T_min  0.307
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SHELXPREP
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.722
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.09125
_exptl_crystal_size_mid          0.07990
_exptl_crystal_size_min          0.04870
_platon_squeeze_details          ' =====END====='
_refine_diff_density_max         7.054
_refine_diff_density_min         -2.735
_refine_diff_density_rms         0.304
_refine_ls_extinction_coef       0.00016(3)
_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   0.892
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     758
_refine_ls_number_reflns         14768
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.892
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0696P)^2^+37.5001P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1065
_reflns_number_gt                12432
_reflns_number_total             14768
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200127a_si_001.cif
_cod_data_source_block           P-1
_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_database_code               4500698