Deep-Ultraviolet Transparent Phosphates RbBa2(PO3)5 and Rb2Ba3(P2O7)2 Show Nonlinear Optical Activity from Condensation of [PO4](3-) Units.
Zhao, Sangen; Gong, Pifu; Luo, Siyang; Bai, Lei; Lin, Zheshuai; Ji, Chengmin; Chen, Tianliang; Hong, Maochun; Luo, Junhua; Journal of the American Chemical Society 136 (2014) 8560–8563; doi:10.1021/ja504319x

data_4121993
_publ_section_title
;
 Deep-Ultraviolet Transparent Phosphates RbBa2(PO3)5 and Rb2Ba3(P2O7)2
 Show Nonlinear Optical Activity from Condensation of [PO4](3-) Units.
;
_journal_issue                   24
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8560
_journal_page_last               8563
_journal_paper_doi               10.1021/ja504319x
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'Ba2 O15 P5 Rb'
_chemical_formula_weight         755.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 128.498(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.6814(2)
_cell_length_b                   7.3122(2)
_cell_length_c                   13.8370(4)
_cell_measurement_reflns_used    3189
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.3770
_cell_measurement_theta_min      3.3540
_cell_volume                     687.44(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.5594
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4350
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.79
_diffrn_standards_number         4758
_exptl_absorpt_coefficient_mu    9.874
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.1209
_exptl_crystal_size_mid          0.0853
_exptl_crystal_size_min          0.0422
_refine_diff_density_max         0.932
_refine_diff_density_min         -1.055
_refine_diff_density_rms         0.180
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.050(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2541
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0266
_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^)+(0.0267P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0598
_refine_ls_wR_factor_ref         0.0604
_reflns_number_gt                2484
_reflns_number_total             2541
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja504319x_si_002.cif
_cod_data_source_block           e:\rb2\exp_5755
_cod_depositor_comments
'Adding full bibliography for 4121993--4121994.cif.'
_cod_original_cell_volume        687.44(3)
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               4121993