Collaborative Enhancement from Pb2+ and F- in Pb2(NO3)2(H2O)F2 Generates the Largest Second Harmonic Generation Effect Among Nitrates
Peng, Guang; Yang, Yi; Tang, Yu-Huan; Luo, Min; Yan, Tao; Zhou, Yuqiao; Lin, Chensheng; Lin, Zheshuai; Ye, Ning; Chem. Commun.  (2017) –; doi:10.1039/C7CC04340F

data_7120415
_publ_section_title
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 Collaborative Enhancement from Pb2+ and F- in Pb2(NO3)2(H2O)F2 Generates
 the Largest Second Harmonic Generation Effect Among Nitrates
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC04340F
_journal_year                    2017
_chemical_formula_sum            'F2 N2 O7 Pb2'
_chemical_formula_weight         592.40
_chemical_name_systematic        Pb2(NO3)2(H2O)F2
_space_group_IT_number           38
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2'
_symmetry_space_group_name_H-M   'A m m 2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-05-17 deposited with the CCDC.
2017-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.1684(12)
_cell_length_b                   15.051(3)
_cell_length_c                   4.9061(12)
_cell_measurement_reflns_used    565
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5050
_cell_measurement_theta_min      2.7066
_cell_volume                     381.64(15)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device
;
Mercury70 (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0611
_diffrn_reflns_av_sigmaI/netI    0.0696
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            1455
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    44.109
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4590
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    5.155
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             504
_exptl_crystal_preparation       ', Nonlinear optical property'
_exptl_crystal_recrystallization_method 'hydrothermal method'
_exptl_crystal_size_max          0.1000
_exptl_crystal_size_mid          0.0500
_exptl_crystal_size_min          0.0500
_refine_diff_density_max         1.709
_refine_diff_density_min         -1.757
_refine_diff_density_rms         0.355
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         504
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0335
_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^)+(0.0228P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0662
_reflns_number_gt                448
_reflns_number_total             504
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7cc04340f2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      Amm2
_cod_database_code               7120415