Eu(III) and Tb(III) Complexes with the Nonsteroidal Anti-Inflammatory Drug Carprofen: Synthesis, Crystal Structure, and Photophysical Properties.
Zhou, Xianju; Zhao, Xiaoqi; Wang, Yongjie; Wu, Bing; Shen, Jun; Li, Li; Li, Qingxu; Inorganic chemistry  (2014) 141117155401003–; doi:10.1021/ic501252x

data_4341717
_publ_section_title
;
 Eu(III) and Tb(III) Complexes with the Nonsteroidal Anti-Inflammatory
 Drug Carprofen: Synthesis, Crystal Structure, and Photophysical
 Properties.
;
_journal_name_full               'Inorganic chemistry'
_journal_page_first              141117155401003
_journal_paper_doi               10.1021/ic501252x
_journal_year                    2014
_chemical_formula_moiety         'C96 H80 Cl6 Eu2 N8 O14'
_chemical_formula_sum            'C96 H80 Cl6 Eu2 N8 O14'
_chemical_formula_weight         2086.30
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 124.968(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.2220(17)
_cell_length_b                   14.2730(4)
_cell_length_c                   22.5073(12)
_cell_measurement_reflns_used    11505
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      29.5646
_cell_measurement_theta_min      3.1103
_cell_volume                     8745.8(11)
_computing_cell_refinement       'CrysAlis PRO (Agilent Technologies, 2011)'
_computing_data_collection       'CrysAlis PRO'
_computing_data_reduction        'CrysAlis PRO'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  OLEX2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_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  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            26780
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    1.675
_exptl_absorpt_correction_T_max  0.7094
_exptl_absorpt_correction_T_min  0.6162
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis PRO (Agilent Technologies, 2011) 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4208
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     594
_refine_ls_number_reflns         7999
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0262P)^2^+19.6292P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0721
_reflns_number_gt                6710
_reflns_number_total             7999
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501252x_si_001.cif
_cod_data_source_block           131018_chongyou_9
_cod_original_cell_volume        8745.8(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4341717