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_7114652
_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 Er N3 O10 P3, Cl O4, 3(H2 O)'
_chemical_formula_sum            'C9 H30 Cl Er N3 O17 P3'
_chemical_formula_weight         747.98
_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                88.3976(12)
_cell_angle_beta                 75.9926(10)
_cell_angle_gamma                75.8700(11)
_cell_formula_units_Z            2
_cell_length_a                   9.0898(8)
_cell_length_b                   9.1926(8)
_cell_length_c                   15.1167(14)
_cell_measurement_reflns_used    6301
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.318
_cell_measurement_theta_min      2.382
_cell_volume                     1187.84(18)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX duo'
_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  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0670
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8722
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    3.930
_exptl_absorpt_correction_T_max  0.8277
_exptl_absorpt_correction_T_min  0.2440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.097
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod-like
_exptl_crystal_F_000             742
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.597
_refine_diff_density_min         -2.201
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4100
_refine_ls_number_restraints     112
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+1.9643P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0714
_reflns_number_gt                3944
_reflns_number_total             4100
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc02085e2.cif
_cod_data_source_block           mo_20111219d_0m
_cod_database_code               7114652