Characterization of Lanthanide Complexes with Bis-1,2,3-triazole-bipyridine Ligands Involved in Actinide/Lanthanide Separation.
Muller, Julie M.; Galley, Shane S.; Albrecht-Schmitt, Thomas E; Nash, Kenneth L.; Inorganic chemistry 55 (2016) 11454–11461; doi:10.1021/acs.inorgchem.6b02005

data_4349158
_publ_section_title
;
 Characterization of Lanthanide Complexes with
 Bis-1,2,3-triazole-bipyridine Ligands Involved in Actinide/Lanthanide
 Separation.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11454
_journal_page_last               11461
_journal_paper_doi               10.1021/acs.inorgchem.6b02005
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         Ce(Bn-BT3BP)(NO3)3
_chemical_formula_sum            'C28 H21 Ce N11 O9'
_chemical_formula_weight         795.67
_chemical_melting_point          ?
_chemical_name_common
Cerium(III)6&#x0092;,6-bis(1-benzyl-1H-1,2,3-triazol-4-yl)-2,2&#x0092;-bipyridine
_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   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                103.231(4)
_cell_angle_beta                 94.598(4)
_cell_angle_gamma                96.035(4)
_cell_formula_units_Z            4
_cell_length_a                   9.5464(15)
_cell_length_b                   14.181(2)
_cell_length_c                   23.720(4)
_cell_measurement_reflns_used    44488
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.371
_cell_measurement_theta_min      2.243
_cell_volume                     3090.5(8)
_computing_cell_refinement       'smart saint'
_computing_data_collection       smart
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-2013 (Sheldrick, 2013)'
_computing_publication_material  'SHELXCIF-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 20130'
_diffrn_ambient_temperature      273(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'BRUKER apex II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1032
_diffrn_reflns_av_unetI/netI     0.1138
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            44488
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.243
_diffrn_source                   'Imus microfocused'
_exptl_absorpt_coefficient_mu    1.546
_exptl_absorpt_correction_T_max  .428
_exptl_absorpt_correction_T_min  .236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SHELTXPREP
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          .05
_exptl_crystal_size_mid          .035
_exptl_crystal_size_min          .02
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     916
_refine_ls_number_reflns         12610
_refine_ls_number_restraints     395
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.1304
_refine_ls_R_factor_gt           0.0559
_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^)+(0.0290P)^2^+3.7200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.1001
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7171
_reflns_number_total             12610
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02005_si_001.cif
_cod_data_source_block           carol_a
_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 'N/A' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 

2020-07-06
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C56 H42 Ce2 N22 O18'
_cod_original_formula_weight         1591.35
_cod_original_formula_moiety         Ce(Bn-BT3BP)(NO3)3
_cod_original_formula_units_Z            2
_cod_original_cell_volume        3090.4(9)
_cod_database_code               4349158
_shelx_estimated_absorpt_t_min   .25
_shelx_estimated_absorpt_t_max   .45
_shelxl_version_number           2013-4
_shelx_res_checksum              3257
_shelx_hkl_checksum              49341