Unusual structure, bonding and properties in a californium borate
Matthew J. Polinski; Edward B. Garner III; Remi Maurice; Nora Planas; Jared T. Stritzinger; T. Gannon Parker; Justin N. Cross; Thomas D. Green; Evgeny V. Alekseev; Shelley M. Van Cleve; Wulf Depmeier; Laura Gagliardi; Michael Shatruk; Kenneth L. Knappenberger; Guokui Liu; S. Skanthakumar; Lynda Soderholm; David A. Dixon; Thomas E. Albrecht-Schmitt; Nature Chemistry 6 (2014) 387–392; doi:10.1038/nchem.1896

data_1552049
_publ_section_title
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 Unusual structure, bonding and properties in a californium borate
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_journal_name_full               'Nature Chemistry'
_journal_page_first              387
_journal_page_last               392
_journal_paper_doi               10.1038/nchem.1896
_journal_volume                  6
_journal_year                    2014
_chemical_formula_moiety         Cf[B6O8(OH)5]
_chemical_formula_sum            'B6 Cf H5 O13'
_chemical_formula_weight         528.977
_chemical_melting_point          ?
_chemical_name_common            'Californium(III) Borate'
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 101.364(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.8495(14)
_cell_length_b                   18.809(4)
_cell_length_c                   7.2113(15)
_cell_measurement_reflns_used    7341
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.48
_cell_measurement_theta_min      2.17
_cell_volume                     910.8(3)
_computing_cell_refinement       'smart saint'
_computing_data_collection       smart
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXCIF-97 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'BRUKER Quest'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_radiation_monochromator  'Quazar optics'
_diffrn_radiation_source         'Imus microfocused'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7341
_diffrn_reflns_theta_full        28.48
_diffrn_reflns_theta_max         28.48
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    9.382
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SHELTXPREP
_exptl_crystal_colour            'Pale Green'
_exptl_crystal_density_diffrn    3.842
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.027
_exptl_crystal_size_mid          0.019
_exptl_crystal_size_min          0.005
_refine_diff_density_max         2.015
_refine_diff_density_min         -1.933
_refine_diff_density_rms         0.442
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1136
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0142P)^2^+13.1683P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0466
_refine_ls_wR_factor_ref         0.0547
_reflns_number_gt                999
_reflns_number_total             1136
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.1896-s2.cif
_cod_data_source_block           CfBO
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_chemical_melting_point' value 'N/A' was changed to '?' --
the value is undefined or not given.

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

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 
;
_cod_original_cell_volume        910.9(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1552049