Cs7Nd11(SeO3)12Cl16: First Noncentrosymmetric Structure among Alkaline-Metal Lanthanide Selenite Halides
Peter S. Berdonosov; Lev Akselrud; Yurii Prots; Artem M. Abakumov; Philippe F. Smet; Dirk Poelman; Gustaaf Van Tendeloo; Valery A. Dolgikh; Inorganic Chemistry 52 (2013) 3611–3619; doi:10.1021/ic301442f

data_4334254
_publ_section_title
;
 Cs7Nd11(SeO3)12Cl16: First Noncentrosymmetric Structure among
 Alkaline-Metal Lanthanide Selenite Halides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3611
_journal_page_last               3619
_journal_paper_doi               10.1021/ic301442f
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'Cl16 Cs7 Nd11 O36 Se12'
_chemical_formula_weight         4607.73
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_method           'WinCSD program'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.911(1)
_cell_length_b                   15.951(1)
_cell_length_c                   25.860(1)
_cell_measurement_temperature    295.0
_cell_volume                     6563.2(6)
_computing_cell_refinement       WinCSD
_computing_data_reduction        WinCSD
_computing_publication_material  'WinCSD (Akselrud et al, 1993)'
_computing_structure_refinement  WinCSD
_computing_structure_solution    WinCSD
_diffrn_ambient_temperature      295.0
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_details
;
scan:
    Number of images: 360
               Slice: 10.0000 - 190.0000
         Image width: 0.5000
            Exp time: 25.0000
       Rotation axis: Phi
               Omega: 0.0000
                 Chi: 0.0000
                 Phi: 0.0000
                 XTD: 42.1300
              2theta: -10.0000
;
_diffrn_measurement_device
;
Mercury70 (2x2 bin mode)
;
_diffrn_measurement_device_details
;
AFC7: Eulerian 3-circle
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_orient_matrix_type       d*Trek
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710730
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_av_sigmaI/netI    0.082
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            29001
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        32.60
_diffrn_reflns_theta_max         32.60
_diffrn_reflns_theta_min         1.5
_exptl_absorpt_coefficient_mu    19.74
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.224
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Blessing, R. H. (1995) Acta Cryst. A51, 33-38'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    4.6627
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             8052
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.36
_refine_diff_density_min         -1.70
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     558
_refine_ls_number_reflns         13548
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.093
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     0.1577Log(F~o~)^4^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0477
_reflns_number_gt                10996
_reflns_number_total             12039
_reflns_threshold_expression     'F~o~ > 4\s(F~o~)'
_cod_data_source_file            ic301442f_si_001.cif
_cod_data_source_block           Cs7Nd11(SeO3)12Cl16
_cod_database_code               4334254