A case study of the ZnII-BDC/bpt mixed-ligand system: positional isomeric effect, structural diversification and luminescent properties
Huang, Fu-Ping; Tian, Jin-Lei; Chen, Gong-Jun; Li, Dong-Dong; Gu, Wen; Liu, Xin; Yan, Shi-Ping; Liao, Dai-Zheng; Cheng, Peng; CrystEngComm 12 (2010) 1269–; doi:10.1039/b915506f

data_7211849
_publ_section_title
;
 A case study of the ZnII-BDC/bpt mixed-ligand system: positional isomeric
 effect, structural diversification and luminescent properties
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              1269
_journal_paper_doi               10.1039/b915506f
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C42 H34 N10 O10 Zn2'
_chemical_formula_weight         969.57
_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                 90.47(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.498(4)
_cell_length_b                   10.193(2)
_cell_length_c                   23.340(5)
_cell_measurement_temperature    293(2)
_cell_volume                     4162.7(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1094
_diffrn_reflns_av_sigmaI/netI    0.0877
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            32249
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    1.225
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.689
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         7307
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1342
_refine_ls_R_factor_gt           0.0916
_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^)+(0.0255P)^2^+35.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.1623
_reflns_number_gt                5350
_reflns_number_total             7307
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b915506f.txt
_cod_data_source_block           aa1
_cod_original_cell_volume        4162.7(14)
_cod_original_sg_symbol_H-M      p21/n
_cod_database_code               7211849