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_7045830
_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         'C100 H132 Eu4 N16 O40'
_chemical_formula_sum            'C100 H132 Eu4 N16 O40'
_chemical_formula_weight         2806.06
_chemical_melting_point          ?
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2017-11-28
_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                106.177(5)
_cell_angle_beta                 90.802(5)
_cell_angle_gamma                102.807(5)
_cell_formula_units_Z            4
_cell_length_a                   17.4223(9)
_cell_length_b                   25.1438(15)
_cell_length_c                   33.2547(15)
_cell_measurement_reflns_used    27350
_cell_measurement_temperature    100
_cell_measurement_theta_max      24
_cell_measurement_theta_min      1
_cell_volume                     13598.1(13)
_computing_cell_refinement       'DIALS 2theta refinement, DIALS'
_computing_data_collection       'Diamond GDA'
_computing_data_reduction
;
aimless (Evans, P. R. and Murshudov, G. N., 2013)
ccp4 (Winn, M. D. et al., 2011)
DIALS
pointless (Evans, P., 2006)
XIA2 0.4.0.438-g4431aaa (Winter, G., 2010)
;
_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    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Photon counting pixel array (area)'
_diffrn_measured_fraction_theta_full 0.696
_diffrn_measured_fraction_theta_max 0.696
_diffrn_measurement_device       'Fixed \c 3-circle diffractometer'
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMount'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_source         'Diamond Light Source Beamline I19-1'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.400
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            288225
_diffrn_reflns_theta_full        17.943
_diffrn_reflns_theta_max         17.943
_diffrn_reflns_theta_min         1.240
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.896
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, (Agilent, 2011)'
_exptl_crystal_colour            clear_pale_colourless
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5664
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_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         4.21
_refine_diff_density_min         -1.87
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1658
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2881
_refine_ls_number_reflns         14186
_refine_ls_number_restraints     8786
_refine_ls_R_factor_all          0.1613
_refine_ls_R_factor_gt           0.1613
_refine_ls_shift/su_max          0.0013320
_refine_ls_shift/su_mean         0.0000501
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 2.17 2.12 1.25 0.130 0.303E-01 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1774
_refine_ls_wR_factor_gt          0.1774
_refine_ls_wR_factor_ref         0.1774
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              21
_reflns_limit_k_min              -22
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_reflns_number_gt                14186
_reflns_number_total             27350
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   5.23
_oxford_diffrn_Wilson_scale      39.19
_oxford_refine_ls_r_factor_ref   0.1613
_oxford_refine_ls_scale          0.05342(12)
_oxford_reflns_number_all        14186
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_oxford_structure_analysis_title DIA0334a
_cod_data_source_file            c7dt04788f2.cif
_cod_data_source_block           EuL-Triclinic
_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.

'_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_sg_symbol_H-M      'P -1 '
_cod_database_code               7045830
_platon_squeeze_void_probe_radius 1.20