A new method for the preparation of [Sn2(H2PO2)3]Br SHG-active polar crystal by surfactant-induced strategy
Xie, Jie-Ling; Zhou, Yu-Hua; Li, Longhua; Zhang, Jian-Han; Song, Jun-Ling; Dalton Trans.  (2017) –; doi:10.1039/C7DT02116J

data_7043348
_publ_section_title
;
 A new method for the preparation of [Sn2(H2PO2)3]Br SHG-active polar
 crystal by surfactant-induced strategy
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02116J
_journal_year                    2017
_chemical_formula_sum            'Br H6 O6 P3 Sn2'
_chemical_formula_weight         512.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           31
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.4177(4)
_cell_length_b                   7.1467(7)
_cell_length_c                   13.8359(12)
_cell_measurement_temperature    293(2)
_cell_volume                     535.71(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2807
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    8.829
_exptl_crystal_density_diffrn    3.176
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             468
_refine_diff_density_max         0.813
_refine_diff_density_min         -0.978
_refine_diff_density_rms         0.209
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(3)
_refine_ls_extinction_coef       0.021(2)
_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   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     68
_refine_ls_number_reflns         1128
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0317
_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^)+(0.0381P)^2^+1.5552P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0841
_reflns_number_gt                1100
_reflns_number_total             1128
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt02116j2.cif
_cod_data_source_block           a
_cod_original_formula_sum        'H6 Br O6 P3 Sn2'
_cod_database_code               7043348