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_7053231
_publ_section_title
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 Synthesis, characterization, photoluminescent and thermal properties of
 zinc(ii) 4&#x2032;-phenyl-terpyridine compounds
;
_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         'C36 H29 N3 O7 Zn'
_chemical_formula_sum            'C36 H29 N3 O7 Zn'
_chemical_formula_weight         681.01
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 110.93(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.007(3)
_cell_length_b                   9.863(2)
_cell_length_c                   26.388(8)
_cell_measurement_reflns_used    32635
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.21
_cell_measurement_theta_min      2.22
_cell_volume                     3161.9(15)
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_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
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_diffrn_reflns_av_R_equivalents  0.0322
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_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            32635
_diffrn_reflns_theta_full        27.21
_diffrn_reflns_theta_max         27.21
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.832
_exptl_absorpt_correction_T_max  0.812
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
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_refine_ls_number_reflns         6956
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_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0408
_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^)+(0.0588P)^2^+2.1952P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1224
_reflns_number_gt                5248
_reflns_number_total             6956
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3nj41176a.txt
_cod_data_source_block           z
_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_cell_volume        3161.9(14)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7053231