Hydrothermal growth of lanthanide borosilicates: a useful approach to new acentric crystals including a derivative of cappelenite.
Heyward, Carla C.; McMillen, Colin D.; Kolis, Joseph W.; Inorganic chemistry 54 (2015) 905–913; doi:10.1021/ic502279n

data_4341858
_publ_section_title
;
 Hydrothermal growth of lanthanide borosilicates: a useful approach to new
 acentric crystals including a derivative of cappelenite.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              905
_journal_page_last               913
_journal_paper_doi               10.1021/ic502279n
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'B6 Ba Eu6 H2 O26 Si3'
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_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           183
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_cell_formula_units_Z            1
_cell_length_a                   10.8074(15)
_cell_length_b                   10.8074(15)
_cell_length_c                   4.7296(9)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.6715
_cell_measurement_theta_min      3.7694
_cell_volume                     478.41(13)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2006)'
_computing_molecular_graphics    'DIAMOND (Bradenburg, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6199
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC8S'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_av_R_equivalents  0.0789
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_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            4235
_diffrn_reflns_theta_full        25.33
_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    21.711
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4290
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB, CrystalClear'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    5.610
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.20
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_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.061
_refine_diff_density_min         -2.203
_refine_diff_density_rms         0.349
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(6)
_refine_ls_extinction_coef       0.0050(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         377
_refine_ls_number_restraints     31
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_refine_ls_R_factor_all          0.0332
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0442P)^2^+5.9666P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0807
_reflns_number_gt                376
_reflns_number_total             377
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502279n_si_001.cif
_cod_data_source_block           p6mm
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/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 2935 2014-11-11 08:27:57Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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 

 Adding full bibliography for 4341856--4341858.cif.
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_cod_original_sg_symbol_H-M      P6mm
_cod_database_code               4341858