The origin of coloration of CaGdAlO4 crystals and its effect on their physical properties
Hu, Qiangqiang; Jia, Zhitai; Tang, Cheng; Lin, Na; Zhang, Jian; Jia, Ning; Wang, Shanpeng; Zhao, Xian; Tao, Xutang; CrystEngComm 19 (2017) 537–; doi:10.1039/C6CE02411D

data_7227257
_publ_section_title
;
 The origin of coloration of CaGdAlO4 crystals and its effect on their
 physical properties
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              537
_journal_paper_doi               10.1039/C6CE02411D
_journal_volume                  19
_journal_year                    2017
_chemical_formula_sum            'Al Ca Gd O4'
_chemical_formula_weight         288.3
_chemical_name_systematic        ' ?'
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_audit_update_record
;
2016-10-13 deposited with the CCDC.
2016-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.6632(3)
_cell_length_b                   3.6632(3)
_cell_length_c                   11.998(2)
_cell_measurement_reflns_used    924
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.555
_cell_measurement_theta_min      3.396
_cell_volume                     161.00(3)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            936
_diffrn_reflns_theta_full        28.56
_diffrn_reflns_theta_max         28.56
_diffrn_reflns_theta_min         3.4
_exptl_absorpt_coefficient_mu    22.297
_exptl_crystal_density_diffrn    5.9473
_exptl_crystal_description       CaGdAlO4
_exptl_crystal_F_000             258
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_ls_extinction_coef       2100(300)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.00
_refine_ls_goodness_of_fit_ref   1.00
_refine_ls_number_constraints    0
_refine_ls_number_parameters     10
_refine_ls_number_reflns         82
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.0025
_refine_ls_shift/su_mean         0.0003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0060840002F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0745
_reflns_number_gt                82
_reflns_number_total             82
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c6ce02411d1.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7227257.cif.
;
_cod_original_sg_symbol_Hall     '-I 4;-2'
_cod_original_formula_sum        'Al1 Ca1 Gd1 O4'
_cod_database_code               7227257