Periodic Trends in Lanthanide and Actinide Phosphonates: Discontinuity between Plutonium and Americium
Juan Diwu; Daniel J. Grant; Shuao Wang; Laura Gagliardi; Thomas E. Albrecht-Schmitt; Inorganic Chemistry 51 (2012) 6906–6915; doi:10.1021/ic300742p

data_4329541
_publ_section_title
;
 Periodic Trends in Lanthanide and Actinide Phosphonates: Discontinuity
 between Plutonium and Americium
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6906
_journal_page_last               6915
_journal_paper_doi               10.1021/ic300742p
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         NaGd[CH2(PO3)2](H2O)
_chemical_formula_sum            'C H2 Gd Na O7 P2'
_chemical_formula_weight         368.21
_chemical_name_common            'sodium Gadolinium methylenediphosphonate'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 90.414(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.661(2)
_cell_length_b                   14.987(4)
_cell_length_c                   6.655(2)
_cell_measurement_reflns_used    1521
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.61
_cell_measurement_theta_min      2.72
_cell_volume                     664.3(3)
_computing_cell_refinement       'SMART SAINT'
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELCIF-97 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_radiation_monochromator  'Quazar optics'
_diffrn_radiation_source         'Imus microdocused'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_sigmaI/netI    0.0831
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3843
_diffrn_reflns_theta_full        27.61
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    10.523
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SHELXPREP
_exptl_crystal_colour            NEEDLE
_exptl_crystal_density_diffrn    3.682
_exptl_crystal_density_meas      ?
_exptl_crystal_description       COLORLESS
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.042
_exptl_crystal_size_mid          0.023
_exptl_crystal_size_min          0.015
_refine_diff_density_max         1.396
_refine_diff_density_min         -1.625
_refine_diff_density_rms         0.340
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1521
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0415
_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^)+(0.0374P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0847
_reflns_number_gt                1106
_reflns_number_total             1521
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300742p_si_002_13.cif
_cod_data_source_block           NaGdC1P2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'NUMERICAL' changed to
'numerical' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'N/A' 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               4329541