Evidence of magnetoelectric effect in Co4(H2O)3(SeO3)4
Poupon, Morgane; Barrier, Nicolas; Pautrat, Alain; Perez, Olivier; Journal of Solid State Chemistry 280 (2019) 120962–; doi:10.1016/j.jssc.2019.120962

data_1561655
_publ_section_title
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 Evidence of magnetoelectric effect in Co4(H2O)3(SeO3)4
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_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              120962
_journal_paper_doi               10.1016/j.jssc.2019.120962
_journal_volume                  280
_journal_year                    2019
_chemical_formula_structural     'Co4 H6 O15 Se4'
_chemical_formula_sum            'Co4 H6 O15 Se4'
_chemical_formula_weight         797.6
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.8239(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.9369(4)
_cell_length_b                   8.4225(4)
_cell_length_c                   9.6197(4)
_cell_measurement_reflns_used    16492
_cell_measurement_temperature    293
_cell_measurement_theta_max      35.27
_cell_measurement_theta_min      2.37
_cell_volume                     646.17(5)
_diffrn_ambient_temperature      293
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Bruker Nonius four-circles  diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_collimation    .
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'microfocus sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16492
_diffrn_reflns_theta_full        35.27
_diffrn_reflns_theta_max         35.27
_diffrn_reflns_theta_min         2.37
_diffrn_source_current           600\mA
_diffrn_source_power             30W
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50kV
_exptl_absorpt_coefficient_mu    16.395
_exptl_absorpt_correction_T_max  0.437016
_exptl_absorpt_correction_T_min  0.246251
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    4.0994
_exptl_crystal_description       plate
_exptl_crystal_F_000             740
_exptl_crystal_size_max          120
_exptl_crystal_size_min          10
_refine_diff_density_max         2.24
_refine_diff_density_min         -1.56
_refine_ls_abs_structure_details
'  1966 of Friedel pairs used in the refinement'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.31
_refine_ls_goodness_of_fit_ref   1.38
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    25
_refine_ls_number_parameters     208
_refine_ls_number_reflns         8660
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.0469
_refine_ls_shift/su_mean         0.0030
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0009F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0559
_refine_ls_wR_factor_ref         0.0622
_reflns_number_gt                7760
_reflns_number_total             8660
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            JSSC-2019-120962.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
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_cod_database_code               1561655