Emergence of californium as the second transitional element in the actinide series
Samantha K. Cary; Monica Vasiliu; Ryan E. Baumbach; Jared T. Stritzinger; Thomas D. Green; Kariem Diefenbach; Justin N. Cross; Kenneth L. Knappenberger; Guokui Liu; Mark A. Silver; A. Eugene DePrince; Matthew J. Polinski; Shelley M. Van Cleve; Jane H. House; Naoki Kikugawa; Andrew Gallagher; Alexandra A. Arico; David A. Dixon; Thomas E. Albrecht-Schmitt; Nature Communications 6 (2015) 6827–; doi:10.1038/ncomms7827

data_1548205
_publ_section_title
;
 Emergence of californium as the second transitional element in the
 actinide series
;
_journal_name_full               'Nature Communications'
_journal_page_first              6827
_journal_paper_doi               10.1038/ncomms7827
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         Cf(C7H4NO4)3-(H2O)
_chemical_formula_sum            'C21 H12 Cf N3 O13'
_chemical_formula_weight         763.33
_chemical_melting_point          ?
_chemical_name_common
'Californium(III) 2,6-Pyridinedicarboxylic acid'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                91.1180(12)
_cell_angle_beta                 95.9110(11)
_cell_angle_gamma                103.1070(12)
_cell_formula_units_Z            4
_cell_length_a                   11.7542(4)
_cell_length_b                   13.4315(5)
_cell_length_c                   15.1978(6)
_cell_measurement_reflns_used    52110
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.626
_cell_measurement_theta_min      2.357
_cell_volume                     2322.17(15)
_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, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.984
_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  0.0403
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            52110
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.626
_diffrn_reflns_theta_min         2.357
_diffrn_source                   'Imus microfocused'
_exptl_absorpt_coefficient_mu    3.726
_exptl_absorpt_correction_T_max  0.428
_exptl_absorpt_correction_T_min  0.236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SHELTXPREP
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.183
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1444
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         4.913
_refine_diff_density_min         -1.360
_refine_diff_density_rms         0.234
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         14100
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0487P)^2^+4.8814P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0943
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11581
_reflns_number_total             14100
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ncomms7827-s4.cif
_cod_data_source_block           wtf
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_exptl_crystal_density_meas' value 'N/A' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 

2019-07-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C42 H24 Cf2 N6 O26'
_cod_original_formula_weight         1526.67
_cod_original_formula_moiety         Cf2(C7H4NO4)6-2(H2O)
_cod_original_formula_units_Z            2
_cod_database_code               1548205
_shelx_estimated_absorpt_t_min   0.25
_shelx_estimated_absorpt_t_max   0.45
_shelxl_version_number           2013-4
_shelx_res_checksum              89877
_shelx_hkl_checksum              26134