Shining light on the antenna chromophore in lanthanide based dyes.
Junker, Anne Kathrine R.; Hill, Leila R.; Thompson, Amber L.; Faulkner, Stephen; Sørensen, Thomas Just; Dalton transactions (Cambridge, England : 2003) 47 (2018) 4794–4803; doi:10.1039/C7DT04788F

data_7045831
_publ_section_title
;
 Shining light on the antenna chromophore in lanthanide based dyes.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4794
_journal_page_last               4803
_journal_paper_doi               10.1039/C7DT04788F
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C101 H134 Eu4 F3 N16 Na1 O44 S1'
_chemical_formula_sum            'C101 H134 Eu4 F3 N16 Na O44 S'
_chemical_formula_weight         2996.16
_chemical_melting_point          ?
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2c'
_space_group_name_H-M_alt        'P c a n'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2c'
_symmetry_space_group_name_H-M   'P c a n'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2017-11-27
_audit_creation_method           CRYSTALS_ver_14.61_build_6156
_audit_update_record
;
2017-12-07 deposited with the CCDC.
2018-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.9227(7)
_cell_length_b                   32.9420(9)
_cell_length_c                   47.9786(16)
_cell_measurement_reflns_used    14291
_cell_measurement_temperature    90
_cell_measurement_theta_max      60
_cell_measurement_theta_min      5
_cell_volume                     28327.0(16)
_computing_cell_refinement       'CrysAlisPro 1.171.39.30t (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.30t (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.30t (Rigaku OD, 2017)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      90
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.121
_diffrn_reflns_av_sigmaI/netI    0.1437
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            103297
_diffrn_reflns_theta_full        58.931
_diffrn_reflns_theta_max         58.931
_diffrn_reflns_theta_min         3.685
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.356
_exptl_absorpt_correction_T_max  0.59
_exptl_absorpt_correction_T_min  0.38
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, (Agilent, 2011)'
_exptl_crystal_colour            clear_pale_yellow
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             12080
_exptl_crystal_size_max          0.085
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.040
_platon_squeeze_details
; 
The discrete Fourier transform of the void region were treated as 
contributions to the A and B parts of the calculated structure factors.
;
_refine_diff_density_max         8.30
_refine_diff_density_min         -5.30
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1525
_refine_ls_number_reflns         27811
_refine_ls_number_restraints     4401
_refine_ls_R_factor_all          0.1953
_refine_ls_R_factor_gt           0.1745
_refine_ls_shift/su_max          0.0018082
_refine_ls_shift/su_mean         0.0000714
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.20P)^2^ + 0.00P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.4690
_refine_ls_wR_factor_gt          0.4583
_refine_ls_wR_factor_ref         0.4689
_reflns_limit_h_max              19
_reflns_limit_h_min              -19
_reflns_limit_k_max              36
_reflns_limit_k_min              0
_reflns_limit_l_max              53
_reflns_limit_l_min              0
_reflns_number_gt                19887
_reflns_number_total             19887
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   4.00
_oxford_diffrn_Wilson_scale      42.99
_oxford_refine_ls_r_factor_ref   0.1953
_oxford_refine_ls_scale          0.13981(11)
_oxford_reflns_number_all        27812
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 6769ROD
_cod_data_source_file            c7dt04788f2.cif
_cod_data_source_block           EuL-Orthorhombic
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7045829--7045831.cif.
;
_cod_original_cell_volume        28326.9(16)
_cod_original_sg_symbol_H-M      'P c a n '
_cod_original_formula_sum        'C101 H134 Eu4 F3 N16 Na1 O44 S1'
_cod_database_code               7045831
_platon_squeeze_void_probe_radius 1.20