Growth, structure and optical properties of a nonlinear optical crystal α-LaBMoO6
Yu, Yan; Li, Lingyun; Lin, Zhoubin; Wang, Guofu; CrystEngComm 15 (2013) 5245–; doi:10.1039/c3ce40364e

data_7209918
_publ_section_title
;
 Growth, structure and optical properties of a nonlinear optical crystal
 \a-LaBMoO6
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              5245
_journal_paper_doi               10.1039/c3ce40364e
_journal_volume                  15
_journal_year                    2013
_chemical_absolute_configuration unk
_chemical_formula_moiety         '0.17(B6 La6 Mo6 O36)'
_chemical_formula_sum            'B La Mo O6'
_chemical_formula_weight         341.66
_chemical_name_systematic
;
?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-10-11
_audit_creation_method
;
Olex2 1.2
(compiled May 9 2012 12:37:22, GUI svn.r4230)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.830(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   10.2863(3)
_cell_length_b                   4.15790(10)
_cell_length_c                   16.3390(5)
_cell_measurement_reflns_used    2788
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.9733
_cell_measurement_theta_min      2.9657
_cell_volume                     690.53(3)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3503
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4501
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.97
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    11.818
_exptl_absorpt_correction_T_max  0.722
_exptl_absorpt_correction_T_min  0.335
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.930
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.1607
_exptl_crystal_size_mid          0.0796
_exptl_crystal_size_min          0.0328
_refine_diff_density_max         1.224
_refine_diff_density_min         -1.669
_refine_diff_density_rms         0.302
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.23(3)
_refine_ls_extinction_coef       0.0147(4)
_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   0.999
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         2371
_refine_ls_number_restraints     163
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.097
_refine_ls_shift/su_mean         0.021
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0306P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0790
_reflns_number_gt                1913
_reflns_number_total             2371
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40364e.txt
_cod_data_source_block           a
_cod_database_code               7209918