A new alkaline beryllium borate KBe4B3O9 with ribbon alveolate [Be2BO5]∞ layers and the structural evolution of ABe4B3O9(A = K, Rb and Cs)
Wang, Shichao; Ye, Ning; Zou, Guohong; CrystEngComm 16 (2014) 3971–; doi:10.1039/c4ce00085d

data_7214428
_publ_section_title
;
 A new alkaline beryllium borate KBe4B3O9 with ribbon alveolate
 [Be2BO5]\\infty layers and the structural evolution of ABe4B3O9(A = K, Rb
 and Cs)
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              3971
_journal_paper_doi               10.1039/c4ce00085d
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'B3 Be4 K O9'
_chemical_formula_weight         251.57
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90.081(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.065(3)
_cell_length_b                   4.463(2)
_cell_length_c                   11.550(6)
_cell_measurement_reflns_used    864
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3411
_cell_measurement_theta_min      3.359
_cell_volume                     312.6(3)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device
;
        Mercury70 (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0289
_diffrn_orient_matrix_UB_12      0.1233
_diffrn_orient_matrix_UB_13      0.1056
_diffrn_orient_matrix_UB_21      -0.2163
_diffrn_orient_matrix_UB_22      0.0007
_diffrn_orient_matrix_UB_23      0.0584
_diffrn_orient_matrix_UB_31      0.0167
_diffrn_orient_matrix_UB_32      -0.0576
_diffrn_orient_matrix_UB_33      0.0625
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0115
_diffrn_reflns_av_unetI/netI     0.0129
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2108
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        27.35
_diffrn_reflns_theta_max         27.35
_diffrn_reflns_theta_min         3.36
_exptl_absorpt_coefficient_mu    0.881
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.8585
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    2.673
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             244
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.054(10)
_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   1.131
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_reflns         705
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.02
_refine_ls_R_factor_gt           0.0194
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0230P)^2^+0.2516P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0544
_refine_ls_wR_factor_ref         0.0548
_reflns_number_gt                678
_reflns_number_total             705
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00085d1.cif
_cod_data_source_block           KBe4B3O9_P2/c
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7214428