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_7003374
_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         'C30 H30 N12 Ni3 O16, 4(H2 O)'
_chemical_formula_sum            'C30 H38 N12 Ni3 O20'
_chemical_formula_weight         1062.85
_chemical_name_common
;
Diaqua-di(mu-aqua)-bis(mu2-benzene-1,3,5-tricarboxylato)-
bis(mu4-1,2-bis(1,2,4-triazol-4-yl)ethane)-trinickel(ii) tetrahydrate
;
_chemical_name_systematic
;
Diaqua-di(\m-aqua)-bis(\m2-benzene-1,3,5-tricarboxylato)-
bis(\m4-1,2-bis(1,2,4-triazol-4-yl)ethane)-trinickel(II) tetrahydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/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                 114.636(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.7399(9)
_cell_length_b                   8.2320(5)
_cell_length_c                   18.8439(13)
_cell_measurement_reflns_used    1698
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      19.385
_cell_measurement_theta_min      2.75
_cell_volume                     1937.4(2)
_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, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0613
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8884
_diffrn_reflns_theta_full        19.90
_diffrn_reflns_theta_max         19.90
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    1.545
_exptl_absorpt_correction_T_max  0.9551
_exptl_absorpt_correction_T_min  0.5564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.155
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         1772
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0658
_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^)+(0.0885P)^2^+18.3368P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1562
_refine_ls_wR_factor_ref         0.1739
_reflns_number_gt                1360
_reflns_number_total             1772
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b715812b.txt
_cod_data_source_block           146froz
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-06-07

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_sg_symbol_H-M      P2(1)/c
_cod_database_code               7003374