A layered erbium phosphonate in pseudo-D5h symmetry exhibiting field-tunable magnetic relaxation and optical correlation
Min Ren; Song-Song Bao; Rute A. S. Ferreira; Li-Min Zheng; Luis D. Carlos; Chem.Commun. 50 (2014) 7621–; doi:10.1039/C4CC02085E

data_7114653
_publ_section_title
;
 A layered erbium phosphonate in pseudo-D5h symmetry exhibiting
 field-tunable magnetic relaxation and optical correlation
;
_journal_name_full               Chem.Commun.
_journal_page_first              7621
_journal_paper_doi               10.1039/C4CC02085E
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C9 H24 N3 O10 P3 Y, Cl O4, 3(H2 O)'
_chemical_formula_sum            'C9 H30 Cl N3 O17 P3 Y'
_chemical_formula_weight         669.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.281(10)
_cell_angle_beta                 76.324(9)
_cell_angle_gamma                75.787(9)
_cell_formula_units_Z            2
_cell_length_a                   9.133(5)
_cell_length_b                   9.226(5)
_cell_length_c                   15.198(8)
_cell_measurement_reflns_used    1575
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.821
_cell_measurement_theta_min      2.368
_cell_volume                     1205.7(11)
_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  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX 2'
_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  0.0528
_diffrn_reflns_av_unetI/netI     0.0911
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6548
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    2.810
_exptl_absorpt_correction_T_max  0.7291
_exptl_absorpt_correction_T_min  0.1864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod-like
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.521
_refine_diff_density_min         -1.618
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4128
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1196P)^2^+0.4422P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1764
_refine_ls_wR_factor_ref         0.1909
_reflns_number_gt                3293
_reflns_number_total             4128
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc02085e2.cif
_cod_data_source_block           3
_cod_database_code               7114653