Structural and thermodynamic aspects of water–carbonate exchange equilibrium for MIII/IV–EDTA–carbonate systems
Janicki, Rafał; Mondry, Anna; Inorganic Chemistry Frontiers 6 (2019) 153–; doi:10.1039/C8QI01062E

data_4349938
_publ_section_title
;
 Structural and thermodynamic aspects of water--carbonate exchange
 equilibrium for MIII/IV--EDTA--carbonate systems
;
_journal_issue                   1
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              153
_journal_paper_doi               10.1039/C8QI01062E
_journal_volume                  6
_journal_year                    2019
_chemical_formula_sum            'C16 H46 N14 O19 Th'
_chemical_formula_weight         970.71
_space_group_crystal_system      monoclinic
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_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2018-09-28 deposited with the CCDC.
2018-11-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_length_c                   21.485(4)
_cell_measurement_reflns_used    5705
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.8773
_cell_measurement_theta_min      1.6712
_cell_volume                     3401.3(11)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0758
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.879
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -18
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_diffrn_reflns_limit_k_min       -11
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.941
_diffrn_reflns_theta_min         1.958
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.481
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47235
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.896
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.41
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_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.257
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         7886
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_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0442P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.1006
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6252
_reflns_number_total             7886
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8qi01062e2.cif
_cod_data_source_block           tecoa
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4349938
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              7784
_shelx_hkl_checksum              98714