Design and Synthesis of Two New Two-Photon Absorbing Pyridine Salts as Ligands and Their Rare Earth Complexes
Tian, Yu-Peng; Li, Lin; Zhou, Yong-Hong; Wang, Peng; Zhou, Hong-Ping; Wu, Jie-Ying; Hu, Zhang-Jun; Yang, Jia-Xiang; Kong, Lin; Xu, Gui-Bao; Tao, Xu-Tang; Jiang, Min-Hua; Crystal Growth & Design 9 (2009) 1499–; doi:10.1021/cg801022h

data_4509200
_publ_section_title
;
 Design and Synthesis of Two New Two-Photon Absorbing Pyridine Salts as
 Ligands and Their Rare Earth Complexes
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1499
_journal_paper_doi               10.1021/cg801022h
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C102 H116 Ho2 N14 O18'
_chemical_formula_weight         2400.11
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.279(13)
_cell_angle_beta                 71.925(12)
_cell_angle_gamma                76.289(13)
_cell_formula_units_Z            1
_cell_length_a                   13.251(10)
_cell_length_b                   14.976(12)
_cell_length_c                   17.915(14)
_cell_measurement_temperature    298(2)
_cell_volume                     3208(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_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  0.0600
_diffrn_reflns_av_sigmaI/netI    0.1307
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16530
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    1.298
_exptl_absorpt_correction_T_max  0.8494
_exptl_absorpt_correction_T_min  0.7373
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.168
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     742
_refine_ls_number_reflns         10957
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      0.906
_refine_ls_R_factor_all          0.1334
_refine_ls_R_factor_gt           0.0624
_refine_ls_shift/su_max          1.009
_refine_ls_shift/su_mean         0.027
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0689P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1569
_reflns_number_gt                5446
_reflns_number_total             10957
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg801022hsup1.cif
_cod_data_source_block           11
_cod_original_cell_volume        3207(4)
_cod_database_code               4509200