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_7207897
_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_moiety         'C19 H15 N5 O2'
_chemical_formula_sum            'C19 H15 N5 O2'
_chemical_formula_weight         345.36
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
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_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 119.443(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.1335(6)
_cell_length_b                   12.37744(18)
_cell_length_c                   13.4158(3)
_cell_measurement_reflns_used    6588
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      74.0206
_cell_measurement_theta_min      4.8599
_cell_volume                     3634.47(17)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
;
_computing_molecular_graphics    'SHELXLTL (Sheldrick, 2008)'
_computing_publication_material  SHELXLTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12576
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         74.19
_diffrn_reflns_theta_min         4.86
_exptl_absorpt_coefficient_mu    0.702
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76172
_exptl_absorpt_correction_type   multi-scan
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;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular plate'
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.032
_refine_ls_extinction_coef       0.00114(19)
_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   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3640
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0445
_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^)+(0.0593P)^2^+1.8150P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1250
_reflns_number_gt                3009
_reflns_number_total             3640
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c2gc16641k.txt
_cod_data_source_block           1
_cod_database_code               7207897