Bulk growth and nonlinear optical properties of thulium calcium oxyborate single crystals
Liu, Yanqing; Yu, Fapeng; Wang, Zhengping; Hou, Shuai; Yang, Lei; Xu, Xinguang; Zhao, Xian; CrystEngComm 16 (2014) 7141–; doi:10.1039/C4CE00869C

data_7217344
_publ_section_title
;
 Bulk growth and nonlinear optical properties of thulium calcium oxyborate
 single crystals
;
_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              7141
_journal_paper_doi               10.1039/C4CE00869C
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'B3 Ca4 O10 Tm'
_chemical_formula_sum            'B3 Ca4 O10 Tm'
_chemical_formula_weight         521.68
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           8
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.1115(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.0679(9)
_cell_length_b                   16.0140(17)
_cell_length_c                   3.5224(4)
_cell_measurement_reflns_used    1891
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.54
_cell_volume                     446.56(9)
_computing_cell_refinement       'APEX2 Software Suite (Bruker,2009)'
_computing_data_collection       'APEX2 Software Suite (Bruker,2009)'
_computing_data_reduction        'APEX2 Software Suite (Bruker,2009)'
_computing_molecular_graphics    'DIANOND (BRANDENBURG, 2012)'
_computing_publication_material  'WINGX (Farrugia,1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare,1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type
'Bruker APEX2 CCD area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            1965
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         28.74
_diffrn_reflns_theta_min         2.54
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.274
_exptl_absorpt_correction_T_max  0.4401
_exptl_absorpt_correction_T_min  0.3733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 Software Suite (Bruker,2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.880
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.943
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.134
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.014(10)
_refine_ls_extinction_coef       0.106(3)
_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   0.869
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         976
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      0.868
_refine_ls_R_factor_all          0.0152
_refine_ls_R_factor_gt           0.0152
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0359
_refine_ls_wR_factor_ref         0.0359
_reflns_number_gt                974
_reflns_number_total             976
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7216216
_cod_data_source_file            c4ce00869c1.cif
_cod_data_source_block           yufapeng_0708
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_Hall     'C -2y '
_cod_original_sg_symbol_H-M      'Cm   '
_cod_database_code               7217344