Synthesis, crystal structures and two-photon absorption properties of triphenylamine cyanoacetic acid derivative and its organooxotin complexes.
Zhao, Xuesong; Liu, Jie; Wang, Hui; Zou, Yan; Li, Shengli; Zhang, Shengyi; Zhou, Hongping; Wu, Jieying; Tian, Yupeng; Dalton transactions (Cambridge, England : 2003) 44 (2015) 701–709; doi:10.1039/c4dt02251c

data_7032971
_publ_section_title
;
 Synthesis, crystal structures and two-photon absorption properties of
 triphenylamine cyanoacetic acid derivative and its organooxotin
 complexes.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              701
_journal_page_last               709
_journal_paper_doi               10.1039/c4dt02251c
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C120 H132 N8 O10 Sn4'
_chemical_formula_weight         2321.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 98.046(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            2
_cell_length_a                   10.700(5)
_cell_length_b                   22.813(5)
_cell_length_c                   24.357(5)
_cell_measurement_temperature    298(2)
_cell_volume                     5887(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.784
_diffrn_measured_fraction_theta_max 0.784
_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  0.0714
_diffrn_reflns_av_sigmaI/netI    0.0874
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22074
_diffrn_reflns_theta_full        23.63
_diffrn_reflns_theta_max         23.63
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    0.896
_exptl_absorpt_correction_T_max  0.8411
_exptl_absorpt_correction_T_min  0.7748
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         6947
_refine_ls_number_restraints     236
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1359
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0895P)^2^+26.3009P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1614
_refine_ls_wR_factor_ref         0.1940
_reflns_number_gt                4238
_reflns_number_total             6947
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02251c2.cif
_cod_data_source_block           z
_cod_depositor_comments
'Adding full bibliography for 7032971--7032973.cif.'
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7032971