Zinc titanate nanopowder: an advanced nanotechnology based recyclable heterogeneous catalyst for the one-pot selective synthesis of self-aggregated low-molecular mass acceptor–donor–acceptor–acceptor systems and acceptor–donor–acceptor triads
Das, Paramita; Butcher, Ray J.; Mukhopadhyay, Chhanda; Green Chemistry 14 (2012) 1376–; doi:10.1039/c2gc16641k

data_7207899
_publ_section_title
;
 Zinc titanate nanopowder: an advanced nanotechnology based recyclable
 heterogeneous catalyst for the one-pot selective synthesis of
 self-aggregated low-molecular mass acceptor--donor--acceptor--acceptor
 systems and acceptor--donor--acceptor triads
;
_journal_issue                   5
_journal_name_full               'Green Chemistry'
_journal_page_first              1376
_journal_paper_doi               10.1039/c2gc16641k
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C24 H20 N4 O2'
_chemical_formula_weight         396.44
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                64.6170(10)
_cell_angle_beta                 78.2420(10)
_cell_angle_gamma                76.1420(10)
_cell_formula_units_Z            4
_cell_length_a                   11.7899(3)
_cell_length_b                   14.3124(5)
_cell_length_c                   14.5079(4)
_cell_measurement_temperature    296(2)
_cell_volume                     2133.06(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_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  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26276
_diffrn_reflns_theta_full        29.12
_diffrn_reflns_theta_max         29.12
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.9971
_exptl_absorpt_correction_T_min  0.9913
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       0.0023(11)
_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   1.166
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         11108
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0514
_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^)+(0.0700P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1385
_refine_ls_wR_factor_ref         0.1578
_reflns_number_gt                6993
_reflns_number_total             11108
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2gc16641k.txt
_cod_data_source_block           4ie
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2133.07(11)
_cod_database_code               7207899