Cell-permeable lanthanide-platinum(IV) anti-cancer prodrugs.
Yao, Kezi; Karunanithy, Gogulan; Howarth, Alison; Holdship, Philip; Thompson, Amber L.; Christensen, Kirsten E.; Baldwin, Andrew J.; Faulkner, Stephen; Farrer, Nicola J.; Dalton transactions (Cambridge, England : 2003) 50 (2021) 8761–8767; doi:10.1039/d1dt01688a

data_7707531
_publ_section_title
;
 Cell-permeable lanthanide-platinum(IV) anti-cancer prodrugs.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8761
_journal_page_last               8767
_journal_paper_doi               10.1039/d1dt01688a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C23 H35 Eu1 N6 O11 Pt1, 12.5(H2 O)'
_chemical_formula_sum            'C23 H60 Eu N6 O23.5 Pt'
_chemical_formula_weight         1143.81
_chemical_melting_point          ?
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2019-10-19
_audit_creation_method           'CRYSTALS_ver_14.61_build_7285 '
_audit_update_record
;
2021-03-24 deposited with the CCDC.	2021-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.1561(1)
_cell_length_b                   18.9237(1)
_cell_length_c                   19.3441(1)
_cell_measurement_reflns_used    21810
_cell_measurement_temperature    150
_cell_measurement_theta_max      76.03
_cell_measurement_theta_min      3.79
_cell_volume                     8110.51(7)
_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 0.993
_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     1.54184
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_av_unetI/netI     0.046
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            47882
_diffrn_reflns_theta_full        74.717
_diffrn_reflns_theta_max         76.242
_diffrn_reflns_theta_min         3.829
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    18.119
_exptl_absorpt_correction_T_max  0.04823
_exptl_absorpt_correction_T_min  0.00242
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            clear_pale_colourless
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4552
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_crystal_size_rad          0.16
_refine_diff_density_max         4.76
_refine_diff_density_min         -1.11
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         8403
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0853
_refine_ls_shift/su_max          0.0019599
_refine_ls_shift/su_mean         0.0000974
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.19P)^2^ + 0.80P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2057
_refine_ls_wR_factor_gt          0.2000
_refine_ls_wR_factor_ref         0.2057
_reflns_limit_h_max              27
_reflns_limit_h_min              0
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                7889
_reflns_number_total             8432
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   4.53
_oxford_diffrn_Wilson_scale      2.83
_oxford_refine_ls_r_factor_ref   0.0869
_oxford_refine_ls_scale          0.918(5)
_oxford_reflns_number_all        8403
_oxford_structure_analysis_title 7184
_cod_data_source_file            d1dt01688a2.cif
_cod_data_source_block           2Eu
_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 7707531.cif.
;
_cod_original_cell_volume        8110.50(7)
_cod_original_sg_symbol_H-M      'P b c n '
_cod_original_formula_sum        'C23 H60 Eu1 N6 O23.50 Pt1'
_cod_database_code               7707531
_oxdiff_exptl_absorpt_empirical_full_min 0.668
_oxdiff_exptl_absorpt_empirical_full_max 2.096
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxford_refine_reflns_threshold_expression_ref I>-10.0\s(I)