Chelating chloride using binuclear lanthanide complexes in water.
Alexander, Carlson; Thom, James A.; Kenwright, Alan M.; Christensen, Kirsten E.; Sørensen, Thomas Just; Faulkner, Stephen; Chemical science 14 (2023) 1194–1204; doi:10.1039/d2sc05417e

data_1568206
_publ_section_title
;
 Chelating chloride using binuclear lanthanide complexes in water.
;
_journal_issue                   5
_journal_name_full               'Chemical science'
_journal_page_first              1194
_journal_page_last               1204
_journal_paper_doi               10.1039/d2sc05417e
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C186 H324 Eu12 N48 O84'
_chemical_formula_sum            'C186 H324 Eu12 N48 O84'
_chemical_formula_weight         6400.45
_chemical_melting_point          ?
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2022-03-24
_audit_creation_method           'CRYSTALS_ver_14.61_build_7932 '
_audit_update_record
;
2022-08-17 deposited with the CCDC.	2022-12-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.3460(16)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   28.5577(5)
_cell_length_b                   15.9841(2)
_cell_length_c                   39.9615(6)
_cell_measurement_reflns_used    20093
_cell_measurement_temperature    150
_cell_measurement_theta_max      76.04
_cell_measurement_theta_min      3.15
_cell_volume                     17748.6(5)
_computing_cell_refinement
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 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      150
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.068
_diffrn_reflns_av_sigmaI/netI    0.1228
_diffrn_reflns_av_unetI/netI     0.122
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            105177
_diffrn_reflns_theta_full        73.396
_diffrn_reflns_theta_max         76.454
_diffrn_reflns_theta_min         3.181
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.446
_exptl_absorpt_correction_T_max  0.63
_exptl_absorpt_correction_T_min  0.02
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_exptl_crystal_colour            clear_pale_colourless
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             6408
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_refine_diff_density_max         5.22
_refine_diff_density_min         -1.07
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0191
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1486
_refine_ls_number_reflns         36617
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1305
_refine_ls_R_factor_gt           0.1126
_refine_ls_shift/su_max          0.0019067
_refine_ls_shift/su_mean         0.0000212
_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         0.3036
_refine_ls_wR_factor_gt          0.2713
_refine_ls_wR_factor_ref         0.3036
_reflns_limit_h_max              34
_reflns_limit_h_min              -35
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              50
_reflns_limit_l_min              0
_reflns_number_gt                25065
_reflns_number_total             36621
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   5.06
_oxford_diffrn_Wilson_scale      3.94
_oxford_refine_ls_scale          0.6405(16)
_oxford_structure_analysis_title 7548
_cod_data_source_file            d2sc05417e2.cif
_cod_data_source_block           Eu_2-DO3A_2-C-3
_cod_depositor_comments
;
The following automatic conversions were performed:

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

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

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1568201--1568207.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_database_code               1568206
_oxford_refine_reflns_threshold_expression I>-10.0\s(I)
_refine_ls_r_factor_ref          0.1305
_reflns_number_all               36617
_platon_squeeze_void_probe_radius 1.20