Synthesis, characterization, photoluminescent and thermal properties of zinc(ii) 4′-phenyl-terpyridine compounds
Ma, Zhen; Lu, Wanbing; Liang, Baohuan; Pombeiro, Armando J. L.; New Journal of Chemistry 37 (2013) 1529–; doi:10.1039/c3nj41176a

data_7053232
_publ_section_title
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 Synthesis, characterization, photoluminescent and thermal properties of
 zinc(ii) 4&#x2032;-phenyl-terpyridine compounds
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_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1529
_journal_paper_doi               10.1039/c3nj41176a
_journal_volume                  37
_journal_year                    2013
_chemical_formula_moiety         'C35 H25 N3 O6 Zn'
_chemical_formula_sum            'C35 H25 N3 O6 Zn'
_chemical_formula_weight         648.97
_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                106.615(7)
_cell_angle_beta                 103.451(7)
_cell_angle_gamma                91.595(7)
_cell_formula_units_Z            4
_cell_length_a                   13.998(2)
_cell_length_b                   14.822(2)
_cell_length_c                   15.489(2)
_cell_measurement_reflns_used    52512
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.47
_cell_measurement_theta_min      1.97
_cell_volume                     2979.6(7)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SMART (Bruker, 2001)'
_computing_publication_material  'SMART (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Smart CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            52512
_diffrn_reflns_theta_full        28.47
_diffrn_reflns_theta_max         28.47
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.877
_exptl_absorpt_correction_T_max  0.825
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.719
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         14722
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0476
_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^)+(0.0545P)^2^+2.2868P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1328
_reflns_number_gt                10316
_reflns_number_total             14722
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3nj41176a.txt
_cod_data_source_block           m2
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
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_cod_database_code               7053232