Invisible strings. The first single crystal of the cTSAP form of [Eu(DOTA)(H2O)]− has an electronic structure similar to one of the reported cSAP forms
Storm Thomsen, Maria; Parsons, Simon; Sørensen, Thomas Just; Dalton Transactions  (2022) –; doi:10.1039/D2DT02633C

data_7711385
_publ_section_title
;
 Invisible strings. The first single crystal of the cTSAP form of
 [Eu(DOTA)(H2O)]&#x2212; has an electronic structure similar to one of the
 reported cSAP forms
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02633C
_journal_year                    2022
_chemical_formula_moiety         'C16 H34 Eu N4 O13 Sr, N O3'
_chemical_formula_sum            'C16 H34 Eu N5 O16 Sr'
_chemical_formula_weight         792.06
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2022-05-04
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-05-04 deposited with the CCDC.	2022-09-26 downloaded from the CCDC.
;
_cell_angle_alpha                85.531(6)
_cell_angle_beta                 82.580(6)
_cell_angle_gamma                83.711(6)
_cell_formula_units_Z            2
_cell_length_a                   8.9141(14)
_cell_length_b                   9.2988(15)
_cell_length_c                   15.741(3)
_cell_measurement_reflns_used    9852
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.06
_cell_measurement_theta_min      2.21
_cell_volume                     1283.4(4)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            38046
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         1.307
_exptl_absorpt_coefficient_mu    4.585
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.4867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1281 before and 0.0901 after correction.
The Ratio of minimum to maximum transmission is 0.6522.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.050
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.522
_exptl_crystal_size_mid          0.375
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.701
_refine_diff_density_min         -1.570
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         5667
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0104P)^2^+10.1767P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0783
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5122
_reflns_number_total             5667
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt02633c4.cif
_cod_data_source_block           mo_d8v4777_0m
_cod_database_code               7711385
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.711
_shelx_estimated_absorpt_t_min   0.198
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
C8 \\sim C2 \\sim N2: within 1.7A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 1.7A
3.a Free rotating group:
 O10(H10A,H10B), O13(H13A,H13B)
3.b Rotating group:
 O12(H12A), O16(H16A)
3.c Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C6(H6A,H6B), C8(H8A,H8B), C10(H10C,H10D), C14(H14C,H14D),
 C16(H16C,H16D), C17(H17A,H17B), C9(H9A,H9B), C5(H5A,H5B), C13(H13C,H13D),
 C7(H7A,H7B), C15(H15A,H15B)
;
_shelx_res_checksum              58887
_shelx_hkl_checksum              86143
_olex2_submission_special_instructions 'No special instructions were received'