Synthesis and crystal structure of a new polymorph of potassium europium(III) bis(sulfate) monohydrate, KEu(SO~4~)~2~·H~2~O
Paul, Avijit Kumar; Acta Crystallographica Section E 74 (2018) 242–245; doi:10.1107/S2056989018000567

data_2242352
_publ_section_title
;
 Synthesis and crystal structure of a new polymorph of potassium
 europium(III) bis(sulfate) monohydrate, KEu(SO~4~)~2~&#x00B7;H~2~O
;
_journal_coeditor_code           GW2157
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              242
_journal_page_last               245
_journal_paper_doi               10.1107/S2056989018000567
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'K Eu (S O4)2, H2 O'
_chemical_formula_sum            'Eu K O9 S2'
_chemical_formula_weight         399.18
_chemical_name_common            'Potassium europium sulfate'
_chemical_name_systematic
;
Potassium europium(III) bis(sulfate) monohydrate
;
_space_group_IT_number           152
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_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                120.00
_cell_formula_units_Z            3
_cell_length_a                   6.9065(2)
_cell_length_b                   6.9065(2)
_cell_length_c                   12.7802(5)
_cell_measurement_reflns_used    848
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.62
_cell_measurement_theta_min      3.41
_cell_volume                     527.94(3)
_computing_cell_refinement
;
SAINT (Bruker, 2000)
;
_computing_data_collection
;
SMART (Bruker, 2000)
;
_computing_data_reduction
;
SAINT (Bruker, 2000)
;
_computing_molecular_graphics
;
ORTEP-3 for windows (Farrugia, 2012) and CAMERON (Watkin <i>et al.</i>,
1993)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1993)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3856
_diffrn_reflns_theta_full        28.62
_diffrn_reflns_theta_max         28.62
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    10.118
_exptl_absorpt_correction_T_max  0.4982
_exptl_absorpt_correction_T_min  0.3316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            'Light yellow'
_exptl_crystal_density_diffrn    3.767
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Block like'
_exptl_crystal_F_000             558
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.156
_refine_diff_density_min         -0.862
_refine_ls_abs_structure_details
;
Flack (1983)
;
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         848
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0237
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0260P)^2^+3.0791P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0580
_refine_ls_wR_factor_ref         0.0584
_reflns_number_gt                823
_reflns_number_total             848
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            gw2157sup1.cif
_cod_data_source_block           I
_cod_database_code               2242352
_cod_database_fobs_code 2242352