Effect of Rigid Units on the Symmetry of the Framework: Design and Synthesis of Centrosymmetric NaBa4(B5O9)2F2Cl and Noncentrosymmetric NaBa4(AlB4O9)2Br3
Yu, Hongwei; Pan, Shilie; Wu, Hongping; Yang, Zhihua; Dong, Lingyun; Su, Xin; Zhang, Bingbing; Li, Hongyi; Crystal Growth & Design 13 (2013) 3514–; doi:10.1021/cg4004774

data_4507946
_publ_section_title
;
 Effect of Rigid Units on the Symmetry of the Framework: Design and
 Synthesis of Centrosymmetric NaBa4(B5O9)2F2Cl and Noncentrosymmetric
 NaBa4(AlB4O9)2Br3
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3514
_journal_paper_doi               10.1021/cg4004774
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'Al2 B8 Ba4 Br3 Na O18'
_chemical_formula_weight         1240.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           102
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4n -2n'
_symmetry_space_group_name_H-M   'P 42 n m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.144(5)
_cell_length_b                   12.144(5)
_cell_length_c                   6.824(6)
_cell_measurement_temperature    296(2)
_cell_volume                     1006.4(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5826
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    13.873
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5939
_exptl_absorpt_correction_type   numerical
_exptl_crystal_density_diffrn    4.094
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.059
_refine_diff_density_max         1.388
_refine_diff_density_min         -2.829
_refine_diff_density_rms         0.311
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(4)
_refine_ls_extinction_coef       0.0094(7)
_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   1.137
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         1212
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0316
_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^)+(0.0560P)^2^+9.6481P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.0998
_reflns_number_gt                1160
_reflns_number_total             1212
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg4004774_si_002.cif
_cod_data_source_block           yhw2013011901_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1006.4(10)
_cod_original_sg_symbol_H-M      'P4(2)nm '
_cod_database_code               4507946