Reactions of Rare Earth Hydrated Nitrates and Oxides with Formamide: Relevant to Recycling Rare Earth Metals
Samarasekere, Pradeep; Wang, Xiqu; Kaveevivitchai, Watchareeya; Jacobson, Allan J.; Crystal Growth & Design 15 (2015) 1119–; doi:10.1021/cg501421u

data_4512644
_publ_section_title
;
 Reactions of Rare Earth Hydrated Nitrates and Oxides with Formamide:
 Relevant to Recycling Rare Earth Metals
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1119
_journal_paper_doi               10.1021/cg501421u
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C5 H9 N2 O8 Sm'
_chemical_formula_weight         375.49
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 109.912(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.430(4)
_cell_length_b                   7.220(3)
_cell_length_c                   6.655(2)
_cell_measurement_temperature    293(2)
_cell_volume                     516.4(3)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Bruker ApexII'
_diffrn_measurement_method       'narrow frame'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1699
_diffrn_reflns_point_group_measured_fraction_full 0.915
_diffrn_reflns_point_group_measured_fraction_max 0.821
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.276
_diffrn_reflns_theta_min         3.256
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.718
_exptl_absorpt_correction_T_max  0.7254
_exptl_absorpt_correction_T_min  0.3943
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'Bruker XPREP 2008/2'
_exptl_crystal_colour            'Pale Yellow'
_exptl_crystal_density_diffrn    2.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rhomboid
_exptl_crystal_F_000             358
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.805
_refine_diff_density_min         -2.047
_refine_diff_density_rms         0.248
_refine_ls_abs_structure_details
;
 Flack x determined using 439 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.11(6)
_refine_ls_extinction_coef       0.038(5)
_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   1.167
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         1150
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0485P)^2^+4.8782P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0889
_reflns_Friedel_coverage         0.634
_reflns_Friedel_fraction_full    0.814
_reflns_Friedel_fraction_max     0.688
_reflns_number_gt                1143
_reflns_number_total             1150
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg501421u_si_001.cif
_cod_data_source_block           2Sm
_cod_depositor_comments
'Adding full bibliography for 4512639--4512651.cif.'
_cod_database_code               4512644
_shelx_estimated_absorpt_t_min   0.394
_shelx_estimated_absorpt_t_max   0.725
_shelxl_version_number           2013-4
_shelx_res_checksum              5110
_shelx_hkl_checksum              66559