A unique dysprosium selenoarsenate(iii) exhibiting a photocurrent response and slow magnetic relaxation behavior.
Zhou, Jian; Zou, Hua-Hong; Zhao, Rongqing; Xiao, Hong; Ding, Qingran; Dalton transactions (Cambridge, England : 2003) 46 (2017) 342–346; doi:10.1039/c6dt04266j

data_7041312
_publ_section_title
;
 A unique dysprosium selenoarsenate(iii) exhibiting a photocurrent
 response and slow magnetic relaxation behavior.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              342
_journal_page_last               346
_journal_paper_doi               10.1039/c6dt04266j
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         '3(C16 H48 Cl2 Dy2 N10 O2), 2(As3 Se6)'
_chemical_formula_sum            'C48 H144 As6 Cl6 Dy6 N30 O6 Se12'
_chemical_formula_weight         3822.67
_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2016-11-30 deposited with the CCDC.
2016-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   23.7651(10)
_cell_length_b                   23.7651(10)
_cell_length_c                   33.358(3)
_cell_measurement_reflns_used    5129
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      1.57
_cell_volume                     16315.9(18)
_computing_cell_refinement       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_collection       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_reduction
'CrystalStructure, Ver. 3.60 (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL-2016/6
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_unetI/netI     0.0876
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            12443
_diffrn_reflns_point_group_measured_fraction_full 0.792
_diffrn_reflns_point_group_measured_fraction_max 0.773
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.387
_diffrn_reflns_theta_min         1.571
_exptl_absorpt_coefficient_mu    10.096
_exptl_absorpt_correction_T_max  0.4989
_exptl_absorpt_correction_T_min  0.3771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.334
_exptl_crystal_description       block
_exptl_crystal_F_000             10764
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.642
_refine_diff_density_min         -1.387
_refine_diff_density_rms         0.219
_refine_ls_abs_structure_details
;
 Flack x determined using 1227 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         5742
_refine_ls_number_restraints     340
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0542
_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^)+(0.0680P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1362
_reflns_Friedel_coverage         0.557
_reflns_Friedel_fraction_full    0.584
_reflns_Friedel_fraction_max     0.554
_reflns_number_gt                4225
_reflns_number_total             5742
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04266j2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7041312.cif.'
_cod_original_cell_volume        16316(2)
_cod_database_code               7041312
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.377
_shelx_estimated_absorpt_t_max   0.499
_shelx_res_checksum              31367