Structure Determination and Relative Properties of Novel Chiral Orthoborate KMgBO3
Li Wu; Jiancheng Sun; Yi Zhang; Shifeng Jin; Yongfa Kong; Jingjun Xu; Inorganic Chemistry 49 (2010) 2715–2720; doi:10.1021/ic901963t

data_4315136
_publ_contact_author_address
;
      The MOE Key Laboratory of Weak-Light Nonlinear Photonics
      School of Physics
      Nankai University, Tianjin 300457
      People's Republic of China
;
_publ_contact_author_email       lwu@nankai.edu.cn
_publ_contact_author_fax         86(22)23505409
_publ_contact_author_name        'Li Wu'
_publ_contact_author_phone       86(22)23506257
_publ_section_title
;
 Structure Determination and Relative Properties of Novel Chiral
 Orthoborate KMgBO3
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2715
_journal_page_last               2720
_journal_paper_doi               10.1021/ic901963t
_journal_volume                  49
_journal_year                    2010
_chemical_formula_iupac          'K0.83 Na0.17 Mg (B O3)'
_chemical_formula_moiety         'B Mg O3, 3(K0.28 Na0.06)'
_chemical_formula_structural     'K0.83 Na0.17 Mg (B O3)'
_chemical_formula_sum            'B K0.83 Mg Na0.17 O3'
_chemical_formula_weight         119.55
_chemical_name_systematic
;
potassium sodium magnesium orthoborate
;
_space_group_IT_number           198
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.82370(6)
_cell_length_b                   6.82370(6)
_cell_length_c                   6.82370(6)
_cell_measurement_temperature    295
_cell_volume                     317.731(5)
_computing_cell_refinement       'Highscore1.0b (Philips Electronics 2002)'
_computing_data_collection       'X'Pert Data Collector 2.2f'
_computing_data_reduction        'Highscore1.0b (Philips Electronics 2002)'
_computing_molecular_graphics    'Balls & sticks(Kang & Ozawa,2003)'
_computing_publication_material  'enCIFer(CCDC, 2003)'
_computing_structure_refinement  'FULLPROF(J. Rodriguez-Carvajal,2003)'
_computing_structure_solution    SHEXLS97(Sheldric,1997)
_diffrn_ambient_temperature      295
_diffrn_detector                 X'celerator
_diffrn_detector_type            RTMS
_diffrn_measurement_device_type  'X'pert Pro'
_diffrn_radiation_monochromator  none
_diffrn_source                   'rotating-anode x-ray tube'
_diffrn_source_target            Cu
_exptl_crystal_density_diffrn    2.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             234.4
_pd_block_diffractogram_id       knamgbo2profile
_pd_char_colour                  white
_pd_char_particle_morphology     plate-like
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.017
_pd_meas_2theta_range_max        134.975
_pd_meas_2theta_range_min        10.008
_pd_meas_number_of_points        7352
_pd_meas_scan_method             step
_pd_prep_temperature             983
_pd_proc_2theta_range_inc        0.017
_pd_proc_2theta_range_max        134.975
_pd_proc_2theta_range_min        10.008
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function  'square polynomial for each range'
_pd_proc_ls_pref_orient_corr
; I~corr~ = I~obs~[G~2~+(1-G~2~)exp(G~1~a^2^)], 
   axis (001), 
   (March, 1932)
;
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0707
_pd_proc_ls_prof_wR_expected     0.0510
_pd_proc_ls_prof_wR_factor       0.0950
_pd_spec_mounting                ' packed powder pellet'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              15
_pd_spec_size_equat              35
_pd_spec_size_thick              1
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.9
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     28
_refine_ls_shift/su_max          .01
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     'w = 1/Y~i~'
_refine_ls_weighting_scheme      calc
_cod_data_source_file            ic901963t_si_001_1.cif
_cod_data_source_block           knamgbo2data
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/Y~i~' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w = 1/Y~i~'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        317.73(1)
_cod_original_sg_symbol_Hall     P_2ac_2ab_3
_cod_database_code               4315136