Growth and non-critical phase-matching frequency conversion properties of LaxY1−xCOB crystals
Qi, Hongwei; Wang, Fang; Chai, Xiangxu; Wang, Zhengping; Yu, Fapeng; Liu, Yanqing; Zhao, Xian; Xu, Xinguang; CrystEngComm 18 (2016) 6205–; doi:10.1039/C6CE00952B

data_7225837
_publ_section_title
;
 Growth and non-critical phase-matching frequency conversion properties of
 LaxY1&#x2212;xCOB crystals
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              6205
_journal_paper_doi               10.1039/C6CE00952B
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         La0.096Y0.904Ca4O(BO3)3
_chemical_formula_sum            'B6 Ca8 La0.18 O20 Y1.81'
_chemical_formula_weight         891.43
_chemical_melting_point          1510
_chemical_name_common            La0.096Y0.904Ca4O(BO3)3
_chemical_name_systematic        La0.096Y0.904COB
_space_group_crystal_system      monoclinic
_space_group_IT_number           8
_space_group_name_Hall           'C -2y'
_space_group_name_H-M_alt        'C 1 m 1'
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-04-25 deposited with the CCDC.
2016-07-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.2060(10)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   8.0806(7)
_cell_length_b                   16.0141(13)
_cell_length_c                   3.5431(3)
_cell_measurement_reflns_used    2401
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.54
_cell_volume                     449.75(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            2481
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.501
_diffrn_reflns_theta_min         2.544
_exptl_absorpt_coefficient_mu    8.619
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.291
_exptl_crystal_description       prism
_exptl_crystal_F_000             431
_exptl_crystal_recrystallization_method 'From the Melt'
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.095
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.013(17)
_refine_ls_extinction_coef       0.151(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.767
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         984
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.765
_refine_ls_R_factor_all          0.0174
_refine_ls_R_factor_gt           0.0172
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[\s^2^(Fo^2^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0410
_refine_ls_wR_factor_ref         0.0411
_reflns_Friedel_coverage         0.982
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                964
_reflns_number_total             984
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce00952b1.cif
_cod_data_source_block           01_a
_cod_depositor_comments
'Adding full bibliography for 7225837--7225838.cif.'
_cod_database_code               7225837
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.306
_shelx_estimated_absorpt_t_max   0.495
_shelx_res_checksum              83251