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_4509188
_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_moiety         C17H18N2O2.H2O
_chemical_formula_sum            'C17 H20 N2 O3'
_chemical_formula_weight         300.35
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.907(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.8780(6)
_cell_length_b                   8.4735(12)
_cell_length_c                   15.5832(16)
_cell_measurement_reflns_used    37
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.51
_cell_measurement_theta_min      5.24
_cell_volume                     775.73(16)
_computing_cell_refinement       XSCANS(Bruker,1997)
_computing_data_collection       XSCANS(Bruker,1997)
_computing_data_reduction        XSCANS(Bruker,1997)
_computing_structure_refinement  SHELXTL(Bruker,1997)
_computing_structure_solution    SHELXTL(Bruker,1997)
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \w
_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  0.0152
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            2874
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.62
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_correction_T_min  0.829
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   XSCANS(Bruker,1997)
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.175
_refine_diff_density_min         -0.169
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -2(3)
_refine_ls_extinction_coef       0.032(6)
_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   0.955
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2250
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.1119
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0813P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1572
_reflns_number_gt                1165
_reflns_number_total             2250
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg801022hsup1.cif
_cod_data_source_block           L^1^
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P21
_cod_database_code               4509188