Zn(ii) coordination architectures with mixed ligands of dipyrido[3,2-d ∶ 2′,3′-f]quinoxaline/2,3-di-2-pyridylquinoxaline and benzenedicarboxylate: syntheses, crystal structures, and photoluminescence properties
Wang, Xiu-Li; Bi, Yan-Feng; Liu, Guo-Cheng; Lin, Hong-Yan; Hu, Tong-Liang; Bu, Xian-He; CrystEngComm 10 (2008) 349–; doi:10.1039/b706071h

data_7201506
_publ_section_title
;
 Zn(ii) coordination architectures with mixed ligands of
 dipyrido[3,2-d&#x2009;&#x2236;&#x2009;2&#x2032;,3&#x2032;-f]quinoxaline/2,3-di-2-pyridylquinoxaline
 and benzenedicarboxylate: syntheses, crystal structures, and
 photoluminescence properties
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              349
_journal_paper_doi               10.1039/b706071h
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C26 H16 N4 O4 Zn'
_chemical_formula_weight         513.82
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 106.473(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5573(16)
_cell_length_b                   23.502(5)
_cell_length_c                   12.903(3)
_cell_measurement_reflns_used    1980
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      1.73
_cell_volume                     2197.7(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Smart 1000 CCD'
_diffrn_measurement_method       '\w 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  0.0558
_diffrn_reflns_av_sigmaI/netI    0.0841
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            10622
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         9
_exptl_absorpt_coefficient_mu    1.161
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1048.0
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4509
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1341
_reflns_number_gt                2691
_reflns_number_total             4509
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b706071h.txt
_cod_data_source_block           zn4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2197.6(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7201506