Hard-and-soft phosphinoxide receptors for f-element binding: structure and photophysical properties of europium(iii) complexes.
Borisova, Nataliya E.; Kharcheva, Anastasia V.; Patsaeva, Svetlana V.; Korotkov, Leonid A.; Bakaev, Sergey; Reshetova, Marina D.; Lyssenko, Konstantin A.; Belova, Elena V.; Myasoedov, Boris F.; Dalton transactions (Cambridge, England : 2003) 46 (2017) 2238–2248; doi:10.1039/c6dt04681a

data_7041868
_publ_section_title
;
 Hard-and-soft phosphinoxide receptors for f-element binding: structure
 and photophysical properties of europium(iii) complexes.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2238
_journal_page_last               2248
_journal_paper_doi               10.1039/c6dt04681a
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C42 H28 Eu F9 N2 O9 P2, H2 O'
_chemical_formula_sum            'C42 H30 Eu F9 N2 O10 P2'
_chemical_formula_weight         1107.58
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2016-12-11 deposited with the CCDC.
2017-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.8440(13)
_cell_length_b                   13.4298(9)
_cell_length_c                   16.6234(12)
_cell_measurement_reflns_used    789
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     4430.2(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector''
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0807
_diffrn_reflns_av_unetI/netI     0.0943
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35051
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.997
_diffrn_reflns_theta_min         1.831
_exptl_absorpt_coefficient_mu    1.585
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_correction_T_min  0.723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_description       prism
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.073
_refine_diff_density_min         -0.650
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_refine_ls_abs_structure_details
;
 Flack x determined using 3378 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.013(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         11776
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0458
_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^)+(0.0237P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0934
_reflns_Friedel_coverage         0.935
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                8620
_reflns_number_total             11776
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c6dt04681a2.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 7041864--7041869.cif.'
_cod_database_code               7041868
_shelx_estimated_absorpt_t_min   0.732
_shelx_estimated_absorpt_t_max   0.845
_shelxl_version_number           2014/6
_shelx_res_checksum              10839