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_7225838
_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         La0.140Y0.860Ca4O(BO3)3
_chemical_formula_sum            'B3 Ca4.03 La0.11 O10 Y0.86'
_chemical_formula_weight         445.70
_chemical_melting_point          1500
_chemical_name_common            La0.140Y0.860Ca4O(BO3)3
_chemical_name_systematic        La0.140Y0.860COB
_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                 101.2110(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.1214(10)
_cell_length_b                   16.1024(19)
_cell_length_c                   3.5623(4)
_cell_measurement_reflns_used    2378
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.53
_cell_volume                     456.97(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_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  0.0199
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 1.000
_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            1905
_diffrn_reflns_point_group_measured_fraction_full 0.828
_diffrn_reflns_point_group_measured_fraction_max 0.814
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_min         2.530
_exptl_absorpt_coefficient_mu    8.309
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.346
_exptl_crystal_description       prism
_exptl_crystal_F_000             422
_exptl_crystal_recrystallization_method 'From the Melt'
_exptl_crystal_size_max          0.114
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.095
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.002(8)
_refine_ls_extinction_coef       0.085(3)
_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   0.757
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         889
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.755
_refine_ls_R_factor_all          0.0162
_refine_ls_R_factor_gt           0.0158
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001
_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          0.0378
_refine_ls_wR_factor_ref         0.0380
_reflns_Friedel_coverage         0.622
_reflns_Friedel_fraction_full    0.653
_reflns_Friedel_fraction_max     0.630
_reflns_number_gt                868
_reflns_number_total             889
_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               7225838
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              28405