Synthesis of Coordination Polymers of Tetravalent Actinides (Uranium and Neptunium) with a Phthalate or Mellitate Ligand in an Aqueous Medium.
Martin, Nicolas P.; März, Juliane; Volkringer, Christophe; Henry, Natacha; Hennig, Christoph; Ikeda-Ohno, Atsushi; Loiseau, Thierry; Inorganic chemistry 56 (2017) 2902–2913; doi:10.1021/acs.inorgchem.6b02962

data_4345557
_publ_section_title
;
 Synthesis of Coordination Polymers of Tetravalent Actinides (Uranium and
 Neptunium) with a Phthalate or Mellitate Ligand in an Aqueous Medium.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2902
_journal_page_last               2913
_journal_paper_doi               10.1021/acs.inorgchem.6b02962
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C24 H0 Np10 O70'
_chemical_formula_weight         3778.7
_chemical_name_systematic        ' ?'
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      7
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.1696(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.9650(3)
_cell_length_b                   12.9796(3)
_cell_length_c                   20.1038(5)
_cell_measurement_reflns_used    9971
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.635
_cell_measurement_theta_min      2.386
_cell_volume                     3369.32(14)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1871
_diffrn_reflns_av_sigmaI/netI    0.0699
_diffrn_reflns_av_unetI/netI     0.0699
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            78412
_diffrn_reflns_theta_full        26.67
_diffrn_reflns_theta_max         26.67
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    15.407
_exptl_absorpt_correction_T_max  0.745413
_exptl_absorpt_correction_T_min  0.556550
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   twinabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.7246
_exptl_crystal_description       palet
_exptl_crystal_F_000             3268
_exptl_crystal_size_max          0.171
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.032
_refine_diff_density_max         0.98
_refine_diff_density_min         -1.29
_refine_ls_abs_structure_details
'  5771 of Friedel pairs used in the refinement'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.12
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    2
_refine_ls_number_parameters     467
_refine_ls_number_reflns         74521
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.0230
_refine_ls_shift/su_mean         0.0015
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0372
_refine_ls_wR_factor_ref         0.0390
_reflns_number_gt                63506
_reflns_number_total             74521
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ic6b02962_si_004.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               4345557