Hydrothermal synthesis and characterization of a series of luminescent Zn(ii) and Cd(ii) coordination polymers with the new versatile multidentate ligand 1,3-di-(1,2,4-triazol-4-yl)benzene
Yang, Pan; Wu, Xiang Xia; Huo, Jian Zhong; Ding, Bin; Wang, Ying; Wang, XiuGuang; CrystEngComm 15 (2013) 8097–; doi:10.1039/c3ce40946e

data_7210568
_publ_section_title
;
 Hydrothermal synthesis and characterization of a series of luminescent
 Zn(ii) and Cd(ii) coordination polymers with the new versatile
 multidentate ligand 1,3-di-(1,2,4-triazol-4-yl)benzene
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              8097
_journal_paper_doi               10.1039/c3ce40946e
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C20 H20 N12 O2 Zn, F6 Si, H2O'
_chemical_formula_sum            'C20 H22 F6 N12 O3 Si Zn'
_chemical_formula_weight         685.96
_chemical_name_systematic
; 
 ? 
;
_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                63.290(4)
_cell_angle_beta                 87.998(5)
_cell_angle_gamma                70.983(4)
_cell_formula_units_Z            1
_cell_length_a                   7.003(3)
_cell_length_b                   9.800(4)
_cell_length_c                   10.744(4)
_cell_measurement_reflns_used    642
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.67
_cell_measurement_theta_min      2.41
_cell_volume                     617.3(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0524
_diffrn_reflns_av_sigmaI/netI    0.0914
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4415
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    1.143
_exptl_absorpt_correction_T_max  0.8750
_exptl_absorpt_correction_T_min  0.7631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2191
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0553
_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^)+(0.0688P)^2^+0.2339P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1496
_reflns_number_gt                1550
_reflns_number_total             2191
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40946e.cif
_cod_data_source_block           1
_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 
;
_cod_database_code               7210568