Growth, structure and spectral properties of a novel crystal CaErAlO4 for 2.7 μm lasers
Zhu, Zhaojie; Zeng, Huiyi; Li, Jianfu; You, Zhenyu; Wang, Yan; Huang, Zixiang; Tu, Chaoyang; CrystEngComm 14 (2012) 7423–; doi:10.1039/c2ce26013a

data_7214849
_publ_section_title
;
 Growth, structure and spectral properties of a novel crystal CaErAlO4 for
 2.7 \mm lasers
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              7423
_journal_paper_doi               10.1039/c2ce26013a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'Al Ca Er O4'
_chemical_formula_weight         298.32
_chemical_name_systematic
;
?
;
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.6420(3)
_cell_length_b                   3.6420(3)
_cell_length_c                   11.814(2)
_cell_measurement_reflns_used    253
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      40.4931
_cell_measurement_theta_min      3.4422
_cell_volume                     156.70(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2083
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            445
_diffrn_reflns_theta_full        40.59
_diffrn_reflns_theta_max         40.59
_diffrn_reflns_theta_min         3.45
_exptl_absorpt_coefficient_mu    28.525
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    6.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             266
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.286
_refine_diff_density_min         -2.502
_refine_diff_density_rms         0.468
_refine_ls_extinction_coef       0.110(8)
_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   1.093
_refine_ls_matrix_type           full
_refine_ls_number_parameters     13
_refine_ls_number_reflns         183
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0271P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0611
_reflns_number_gt                163
_reflns_number_total             183
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26013a.txt
_cod_data_source_block           a1
_cod_database_code               7214849