Mixed-ligand coordination polymers from 1,2-bis(1,2,4-triazol-4-yl)ethane and benzene-1,3,5-tricarboxylate: Trinuclear nickel or zinc secondary building units for three-dimensional networks with crystal-to-crystal transformation upon dehydration
Habib, Hesham A.; Sanchiz, Joaquin; Janiak, Christoph; Dalton Transactions  (2008) 1734–1744; doi:10.1039/b715812b

data_7003376
_publ_section_title
;
 Mixed-ligand coordination polymers from
 1,2-bis(1,2,4-triazol-4-yl)ethane and benzene-1,3,5-tricarboxylate:
 Trinuclear nickel or zinc secondary building units for
 three-dimensional networks with crystal-to-crystal transformation upon
 dehydration
;
_journal_issue                   13
_journal_name_full               'Dalton Transactions'
_journal_page_first              1734
_journal_page_last               1744
_journal_paper_doi               10.1039/b715812b
_journal_year                    2008
_chemical_formula_moiety         'C24 H14 N6 O12 Zn3, 0.33(H2 O2)'
_chemical_formula_sum            'C24 H14.66 N6 O12.66 Zn3'
_chemical_formula_weight         785.92
_chemical_name_common
;
Bis(mu6-benzene-1,3,5-tricarboxylato)-bis(mu4-1,2-bis(1,2,4-
triazol-4-yl)ethane)-trizinc(ii) 0.67(H2O)
;
_chemical_name_systematic
;
Bis(\m6-benzene-1,3,5-tricarboxylato)-
bis(\m4-1,2-bis(1,2,4-triazol-4-yl)ethane)-trizinc(II) 0.67(H2O)
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_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                100.890(3)
_cell_angle_beta                 104.282(3)
_cell_angle_gamma                115.281(2)
_cell_formula_units_Z            1
_cell_length_a                   8.5489(3)
_cell_length_b                   8.9997(4)
_cell_length_c                   9.6016(7)
_cell_measurement_reflns_used    3879
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      29.23
_cell_measurement_theta_min      2.65
_cell_volume                     609.73(6)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX II 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  0.0529
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16073
_diffrn_reflns_theta_full        27.85
_diffrn_reflns_theta_max         27.85
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    3.017
_exptl_absorpt_correction_T_max  0.9149
_exptl_absorpt_correction_T_min  0.4182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.140
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2858
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0318
_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^)+(0.0398P)^2^+0.3825P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0779
_reflns_number_gt                2292
_reflns_number_total             2858
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b715812b.txt
_cod_data_source_block           m149n280
_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               7003376