Functionalization of Borate Networks by the Incorporation of Fluoride: Syntheses, Crystal Structures, and Nonlinear Optical Properties of Novel Actinide Fluoroborates
Wang, Shuao; Alekseev, Evgeny V.; Diwu, Juan; Miller, Hannah M.; Oliver, Allen G.; Liu, Guokui; Depmeier, Wulf; Albrecht-Schmitt, Thomas E.; Chemistry of Materials 23 (2011) 2931–; doi:10.1021/cm2004984

data_4000765
_publ_section_title
;
 Functionalization of Borate Networks by the Incorporation of Fluoride:
 Syntheses, Crystal Structures, and Nonlinear Optical Properties of Novel
 Actinide Fluoroborates
;
_journal_issue                   11
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2931
_journal_paper_doi               10.1021/cm2004984
_journal_volume                  23
_journal_year                    2011
_chemical_formula_moiety         K11[(UO2)6B24O36F22)](H2BO3)
_chemical_formula_sum            'B25 F22 K11 O51 U6'
_chemical_formula_weight         3362.53
_chemical_melting_point          ?
_chemical_name_common            'Potassium Uranyl Fluoroborate'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
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_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 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'BRUKER apex II'
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_diffrn_reflns_limit_k_min       -13
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_diffrn_reflns_limit_l_min       -33
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_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    18.104
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.460
_exptl_absorpt_correction_type   numerical
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_exptl_crystal_colour            Yellow-green
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_exptl_crystal_density_meas      ?
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0056P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
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_refine_ls_wR_factor_ref         0.0501
_reflns_number_gt                1250
_reflns_number_total             1941
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm2004984_si_001.cif
_cod_data_source_block           KUBOF-2
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_symmetry_cell_setting' value
'Hexagonal' changed to 'hexagonal' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2831.4(4)
_cod_original_sg_symbol_H-M      P6(3)/m
_cod_database_code               4000765