Crystal structures and solid-state CPMAS 13C NMR correlations in luminescent zinc(II) and cadmium(II) mixed-ligand coordination polymers constructed from 1,2-bis(1,2,4-triazol-4-yl)ethane and benzenedicarboxylate
Habib, Hesham A.; Hoffmann, Anke; Höppe, Henning A.; Janiak, Christoph; Dalton Transactions  (2009) 1742–1751; doi:10.1039/b812670d

data_7000696
_publ_section_title
;
 Crystal structures and solid-state CPMAS 13C NMR correlations in
 luminescent zinc(II) and cadmium(II) mixed-ligand coordination
 polymers constructed from 1,2-bis(1,2,4-triazol-4-yl)ethane and
 benzenedicarboxylate
;
_journal_issue                   10
_journal_name_full               'Dalton Transactions'
_journal_page_first              1742
_journal_page_last               1751
_journal_paper_doi               10.1039/b812670d
_journal_year                    2009
_chemical_formula_moiety         'C11 H8 N3 O4 Zn'
_chemical_formula_sum            'C11 H8 N3 O4 Zn'
_chemical_formula_weight         311.59
_chemical_name_systematic
;
catena-[(\m2-benzene-1,4-dicarboxylato-\k2O,O':\k2O'',O''')-
(\m2-benzene-1,4-dicarboxylato-\kO:\kO'')-
(\m4-1,2-bis(1,2,4-triazol-4-yl)ethane-\kN1:\kN1':\kN2':\kN2')-dizinc(II)]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 117.432(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.4552(10)
_cell_length_b                   15.1581(10)
_cell_length_c                   13.274(2)
_cell_measurement_reflns_used    8963
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      38.6
_cell_measurement_theta_min      2.28
_cell_volume                     2224.3(5)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEX2 CCD area detector'
_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  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            46785
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         39.12
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    2.223
_exptl_absorpt_correction_T_max  0.6382
_exptl_absorpt_correction_T_min  0.3349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         6281
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0263
_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^)+(0.0397P)^2^+0.7942P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0719
_reflns_number_gt                5188
_reflns_number_total             6281
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b812670d.txt
_cod_data_source_block           35-znfin
_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 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2224.3(4)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7000696