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_7032972
_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            'C43 H37 N3 O3 Sn'
_chemical_formula_weight         762.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   11.388(5)
_cell_length_b                   18.873(5)
_cell_length_c                   17.688(5)
_cell_measurement_temperature    298(2)
_cell_volume                     3802(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25977
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.08
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_max  0.8704
_exptl_absorpt_correction_T_min  0.8144
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.065
_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_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         6362
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0790P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1136
_reflns_number_gt                5479
_reflns_number_total             6362
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02251c2.cif
_cod_data_source_block           z2
_cod_depositor_comments
'Adding full bibliography for 7032971--7032973.cif.'
_cod_original_sg_symbol_H-M      Pca2(1)
_cod_database_code               7032972