Crystal structures of the solid solutions Na<sub>3</sub>Zn<sub>0.912</sub>Cd<sub>0.088</sub>B<sub>5</sub>O<sub>10</sub> and Na<sub>3</sub>Zn<sub>0.845</sub>Mg<sub>0.155</sub>B<sub>5</sub>O<sub>10</sub>.
Chen, Xue-An; Zhang, Ya-Hua; Chang, Xin-An; Xiao, Wei-Qiang; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1774–1778; doi:10.1107/S2056989017015249

data_2311499
_publ_section_title
;
 Crystal structures of the solid solutions
 Na<sub>3</sub>Zn<sub>0.912</sub>Cd<sub>0.088</sub>B<sub>5</sub>O<sub>10</sub>
 and
 Na<sub>3</sub>Zn<sub>0.845</sub>Mg<sub>0.155</sub>B<sub>5</sub>O<sub>10</sub>.
;
_journal_coeditor_code           WM5422
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1774
_journal_page_last               1778
_journal_paper_doi               10.1107/S2056989017015249
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'Na3 Zn0.912 Cd0.088 B5 O10'
_chemical_formula_moiety         'B5 Cd0.088 O10 Zn0.912, 3(Na)'
_chemical_formula_sum            'B5 Cd0.09 Na3 O10 Zn0.91'
_chemical_formula_weight         352.53
_chemical_name_common            'Trisodium Zinc Cadmium Pentaborate'
_chemical_name_systematic
;
Trisodium zinc cadmium pentaborate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.9407(14)
_cell_length_b                   12.293(2)
_cell_length_c                   18.0684(19)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.23
_cell_measurement_theta_min      12.12
_cell_volume                     1763.7(5)
_computing_cell_refinement
;
<i>Rigaku/AFC Diffractometer Control Software</i> (Rigaku Corporation,
1994)
;
_computing_data_collection
;
<i>Rigaku/AFC Diffractometer Control Software</i> (Rigaku Corporation,
1994)
;
_computing_data_reduction
;
<i>Rigaku/AFC Diffractometer Control Software</i> (Rigaku Corporation,
1994)
;
_computing_molecular_graphics
;
ATOMS (Dowty, 1999)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       '2\q - \w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3006
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.958
_diffrn_reflns_theta_min         2.254
_diffrn_standards_decay_%        2.23
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.951
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_correction_T_min  0.703
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(Kopfmann & Huber, 1968)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1356.7
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.448
_refine_ls_extinction_coef       0.00127(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2562
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.911
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0224P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0723
_reflns_number_gt                1557
_reflns_number_total             2562
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5422sup1.cif
_cod_data_source_block           I
_cod_database_code               2311499
_shelx_estimated_absorpt_t_min   0.709
_shelx_estimated_absorpt_t_max   0.744
_shelx_hkl_checksum              2383
_shelx_res_checksum              42363
_shelxl_version_number           2.014