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_4348426
_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 Ho N3 O10 P3, Cl O4, 3(H2 O)'
_chemical_formula_sum            'C9 H32 Cl Ho N3 O17 P3'
_chemical_formula_weight         747.66
_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
;
2014-12-26 deposited with the CCDC.
2015-04-19 downloaded from the CCDC.
;
_cell_angle_alpha                88.2040(10)
_cell_angle_beta                 76.2920(10)
_cell_angle_gamma                75.8130(10)
_cell_formula_units_Z            2
_cell_length_a                   9.1535(8)
_cell_length_b                   9.2424(8)
_cell_length_c                   15.2450(13)
_cell_measurement_reflns_used    5554
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.458
_cell_measurement_theta_min      2.362
_cell_volume                     1214.29(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  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0147
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8250
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.471
_diffrn_reflns_theta_min         1.375
_exptl_absorpt_coefficient_mu    3.647
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_diffrn    2.045
_exptl_crystal_description       rod-like
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.241
_refine_diff_density_min         -0.980
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5490
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0229
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0273P)^2^+1.6128P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0558
_refine_ls_wR_factor_ref         0.0573
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5128
_reflns_number_total             5490
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4qi00242c2.cif
_cod_data_source_block           Ho1
_cod_database_code               4348426
_shelxl_version_number           2013-4
_shelx_res_checksum              3810
_shelx_hkl_checksum              59243