Lanthanide phosphonates with pseudo-D5h local symmetry exhibiting magnetic and luminescence bifunctional properties
Ren, Min; Bao, Song-Song; Wang, Bing-Wu; Ferreira, Rute A. S.; Zheng, Li-Min; Carlos, Luis D.; Inorganic Chemistry Frontiers 2 (2015) 558–; doi:10.1039/C4QI00242C

data_4348425
_publ_section_title
;
 Lanthanide phosphonates with pseudo-D5h local symmetry exhibiting
 magnetic and luminescence bifunctional properties
;
_journal_issue                   6
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              558
_journal_paper_doi               10.1039/C4QI00242C
_journal_volume                  2
_journal_year                    2015
_chemical_formula_moiety         'C9 H24 Dy N3 O10 P3, Cl O4, 3(H2 O)'
_chemical_formula_sum            'C9 H30 Cl Dy N3 O17 P3'
_chemical_formula_weight         743.22
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-01-05 deposited with the CCDC.
2015-04-19 downloaded from the CCDC.
;
_cell_angle_alpha                87.9626(18)
_cell_angle_beta                 76.3602(17)
_cell_angle_gamma                75.8111(18)
_cell_formula_units_Z            2
_cell_length_a                   9.1503(10)
_cell_length_b                   9.2244(10)
_cell_length_c                   15.1607(16)
_cell_measurement_reflns_used    4557
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.024
_cell_measurement_theta_min      2.441
_cell_volume                     1205.3(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6104
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.244
_diffrn_reflns_theta_min         2.362
_exptl_absorpt_coefficient_mu    3.492
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.048
_exptl_crystal_description       prism
_exptl_crystal_F_000             738
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.811
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4267
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0252
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0333P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0599
_refine_ls_wR_factor_ref         0.0605
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3930
_reflns_number_total             4267
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4qi00242c2.cif
_cod_data_source_block           Dy
_cod_database_code               4348425
_shelx_estimated_absorpt_t_min   0.375
_shelx_estimated_absorpt_t_max   0.845
_shelxl_version_number           2013-4
_shelx_res_checksum              10535
_shelx_hkl_checksum              89065