Flux Growth and Crystal Structure Refinement of Calcite Type Borate GaBO3
Wang, Shichao; Ye, Ning; Poeppelmeier, Kenneth; Crystals 5 (2015) 252–; doi:10.3390/cryst5020252

data_1520321
_publ_section_title
;
 Flux Growth and Crystal Structure Refinement of Calcite Type Borate GaBO3
;
_journal_issue                   2
_journal_name_full               Crystals
_journal_page_first              252
_journal_paper_doi               10.3390/cryst5020252
_journal_volume                  5
_journal_year                    2015
_chemical_formula_moiety         'B1  O3  Ga1'
_chemical_formula_sum            'B Ga O3'
_chemical_formula_weight         128.53
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2014-12-10T11:38:31-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   4.56590(10)
_cell_length_b                   4.56590(10)
_cell_length_c                   14.1764(4)
_cell_measurement_reflns_used    4393
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      45.1564
_cell_measurement_theta_min      5.9067
_cell_measurement_wavelength     0.71073
_cell_volume                     255.947(11)
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0114
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            6025
_diffrn_reflns_theta_full        45.16
_diffrn_reflns_theta_max         45.16
_diffrn_reflns_theta_min         5.91
_exptl_absorpt_coefficient_mu    15.716
_exptl_absorpt_correction_T_max  0.419
_exptl_absorpt_correction_T_min  0.2059
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    5.003
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pyramid
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.504
_refine_diff_density_min         -1.156
_refine_diff_density_rms         0.186
_refine_ls_extinction_coef       0.0017(14)
_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   1.172
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     11
_refine_ls_number_reflns         242
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.0155
_refine_ls_R_factor_gt           0.0153
_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^)+(0.0295P)^2^+0.1029P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0432
_refine_ls_wR_factor_ref         0.0433
_reflns_number_gt                237
_reflns_number_total             242
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            s1.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
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/current/MDPI/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 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_cell_volume        255.946(11)
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               1520321