Luminescent and magnetic bifunctional coordination complex based on a chiral tartaric acid derivative and europium.
Han, Mei Rong; Li, Shao Dong; Ma, Ling; Yao, Bang; Feng, Si Si; Zhu, Miao Li; Acta crystallographica. Section C, Structural chemistry 75 (2019) 1220–1227; doi:10.1107/S205322961901060X

data_2311998
_publ_section_title
;
 Luminescent and magnetic bifunctional coordination complex based on a
 chiral tartaric acid derivative and europium.
;
_journal_coeditor_code           FN3316
_journal_issue                   'Pt 9'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              1220
_journal_page_last               1227
_journal_paper_doi               10.1107/S205322961901060X
_journal_volume                  75
_journal_year                    2019
_chemical_absolute_configuration rm
_chemical_formula_iupac          '[Eu (C20 H17 O8)3 (C H4 O)3]'
_chemical_formula_moiety         'C63 H63 Eu O27'
_chemical_formula_sum            'C63 H63 Eu O27'
_chemical_formula_weight         1404.09
_chemical_name_systematic
<i>catena</i>-Poly[tris{\m~2~-3-carboxy-2,3-bis[(4-methylphenyl)carbonyloxy]propanoato}tris(methanol)europium(III)]
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3 :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   27.194(3)
_cell_length_b                   27.194(3)
_cell_length_c                   7.6221(8)
_cell_measurement_reflns_used    9844
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.56
_cell_measurement_theta_min      2.59
_cell_volume                     4881.5(9)
_computing_cell_refinement
;
SAINT (Bruker, 2000)
;
_computing_data_collection
;
APEX2 (Bruker, 2000)
;
_computing_data_reduction
;
SAINT (Bruker, 2000)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>SHELXS2014</i> (Sheldrick, 2015)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_unetI/netI     0.0713
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            16219
_diffrn_reflns_theta_full        24.694
_diffrn_reflns_theta_max         24.694
_diffrn_reflns_theta_min         2.595
_exptl_absorpt_coefficient_mu    1.047
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.882
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.403
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1387 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.029(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         3630
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0397
_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^)+(0.0338P)^2^+0.6232P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0746
_reflns_number_gt                3375
_reflns_number_total             3630
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            fn3316sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        4881.6(11)
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               2311998
_shelx_hkl_checksum              4482
_shelx_res_checksum              2330