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_7000698
_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 H12 N3 O5 Zn, H2 O'
_chemical_formula_sum            'C11 H12 N3 O6 Zn'
_chemical_formula_weight         347.63
_chemical_name_systematic
;
catena-[diaqua-bis(\m3-benzene-1,3-dicarboxylato-\kO:\kO':\kO'')-
(\m2-1,2-bis(1,2,4-triazol-4-yl)ethane-\kN1:\kN1')-dizinc(II)] dihydrate
;
_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                81.6570(10)
_cell_angle_beta                 70.6750(10)
_cell_angle_gamma                71.7040(10)
_cell_formula_units_Z            2
_cell_length_a                   7.4247(2)
_cell_length_b                   9.3631(2)
_cell_length_c                   10.1580(2)
_cell_measurement_reflns_used    3968
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      35.5
_cell_measurement_theta_min      3.03
_cell_volume                     632.02(3)
_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 0.968
_diffrn_measured_fraction_theta_max 0.701
_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  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8293
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         35.63
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    1.977
_exptl_absorpt_correction_T_max  0.9805
_exptl_absorpt_correction_T_min  0.6378
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             354
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         4087
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0304
_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^)+(0.0349P)^2^+0.2037P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0741
_reflns_number_gt                3464
_reflns_number_total             4087
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b812670d.txt
_cod_data_source_block           m212
_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 2.4.1 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_sg_symbol_H-M      P-1
_cod_database_code               7000698