Synthesis and structures of a series of novel rare earth transition metal sulfates
Xiqu Wang; Lumei Liu; Allan J. Jacobson; Journal of rare earths 24 (2006) 659–662; doi:10.1016/S1002-0721(07)60004-0

data_1508441
_publ_section_title
;
 Synthesis and structures of a series of novel rare earth transition metal
 sulfates
;
_journal_issue                   6
_journal_name_full               'Journal of rare earths'
_journal_page_first              659
_journal_page_last               662
_journal_paper_doi               10.1016/S1002-0721(07)60004-0
_journal_volume                  24
_journal_year                    2006
_chemical_formula_sum            'Cu F H5 O12 S2 Tb2'
_chemical_formula_weight         661.54
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 97.0920(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6889(7)
_cell_length_b                   6.8660(4)
_cell_length_c                   12.5280(8)
_cell_measurement_temperature    293(2)
_cell_volume                     997.75(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.907
_diffrn_measured_fraction_theta_max 0.907
_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  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5879
_diffrn_reflns_theta_full        28.55
_diffrn_reflns_theta_max         28.55
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    16.633
_exptl_crystal_density_diffrn    4.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1204
_refine_diff_density_max         1.947
_refine_diff_density_min         -2.485
_refine_diff_density_rms         0.374
_refine_ls_extinction_coef       0.0075(4)
_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   1.180
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         2305
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0358
_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^)+(0.0584P)^2^+4.7772P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1048
_reflns_number_gt                2196
_reflns_number_total             2305
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            tCSD416705.cif
_cod_data_source_block           Tb2Cu(OH)3(SO4)2F(H2O)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'H5 Cu F O12 S2 Tb2'
_cod_database_code               1508441