Structure Determination of Novel Orthoborate NaMgBO3: A Promising Birefringent Crystal
Li Wu; Yi Zhang; Yong Fa Kong; Tong Qing Sun; Jing Jun Xu; Xiao Long Chen; Inorganic Chemistry 46 (2007) 5207–5211; doi:10.1021/ic062429i

data_4307923
_publ_contact_author_address
;
      The Key Laboratory of Advanced Technique and Fabrication for Weak-Light 
      Nonlinear Photonics Materials
      Ministry of Education
      Nankai University, Tianjin
      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 of Novel Orthoborate NaMgBO3: A Promising
Birefringent Crystal
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5207
_journal_page_last               5211
_journal_paper_doi               10.1021/ic062429i
_journal_volume                  46
_journal_year                    2007
_chemical_formula_iupac          'Na Mg (B O3)'
_chemical_formula_moiety         'B Mg Na O3'
_chemical_formula_structural     'Mg Na (B O3)'
_chemical_formula_sum            'B Mg Na O3'
_chemical_formula_weight         106.105
_chemical_name_systematic
;
sodium magnesium orthoborate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           'encifer (version 1.1)'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.6962(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.01313(6)
_cell_length_b                   8.8007(1)
_cell_length_c                   5.52831(7)
_cell_measurement_temperature    295
_cell_volume                     240.420(5)
_computing_cell_refinement       'Highscore1.0b (Philips Electronics 2002)'
_computing_data_collection       'RINT2000 (Rigaku, 1994)'
_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                 'scintillation counter'
_diffrn_detector_type            sc50
_diffrn_measurement_device_type  'D/Max 2500'
_diffrn_radiation_monochromator  none
_diffrn_source                   'rotating-anode x-ray tube'
_diffrn_source_target            Cu
_exptl_crystal_density_diffrn    2.931
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             208
_pd_block_diffractogram_id       namgboprofile
_pd_char_colour                  white
_pd_char_particle_morphology     plate-like
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        140
_pd_meas_2theta_range_min        10
_pd_meas_number_of_points        6501
_pd_meas_scan_method             step
_pd_prep_temperature             1073
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        140
_pd_proc_2theta_range_min        10
_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        0.0548
_pd_proc_ls_prof_wR_expected     0.0281
_pd_proc_ls_prof_wR_factor       0.0765
_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   2.7
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     30
_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            ic062429i-file001.cif
_cod_data_source_block           namgbodata
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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        240.42(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4307923