Tetrakis(2,5-pyridinedicarboxylato)tetrazinc(II) octahydrate
Liang, Yucang; Hong, Maochun; Cao, Rong; Acta Crystallographica Section E 57 (2001) m145–m147; doi:10.1107/S1600536801004184

data_2200110
_publ_section_title
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 Tetrakis(2,5-pyridinedicarboxylato)tetrazinc(II) octahydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m145
_journal_page_last               m147
_journal_paper_doi               10.1107/S1600536801004184
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Zn4 (C7 H3 N1 O4)4 (H2 O1)8]'
_chemical_formula_moiety         'C28 H28 N4 O24 Zn4'
_chemical_formula_sum            'C28 H28 N4 O24 Zn4'
_chemical_formula_weight         1066.02
_chemical_name_systematic
;
Tetra(2,4-pyridinedicarboxylate)terazinc(II) octa-hydtate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXS-97
_cell_angle_alpha                90.0220(10)
_cell_angle_beta                 96.9850(10)
_cell_angle_gamma                115.6300(10)
_cell_formula_units_Z            1
_cell_length_a                   7.0512(6)
_cell_length_b                   7.3853(6)
_cell_length_c                   18.4652(14)
_cell_measurement_reflns_used    423
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.6
_cell_measurement_theta_min      8.13
_cell_volume                     859.02(12)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        SMART
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXTL (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'SMART CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0282
_diffrn_reflns_av_sigmaI/netI    .0547
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4717
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.11
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    2.868
_exptl_absorpt_correction_T_max  .709
_exptl_absorpt_correction_T_min  .350
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SHELXTL; Sheldrick, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.061
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             536
_exptl_crystal_size_max          .36
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .12
_refine_diff_density_max         .562
_refine_diff_density_min         -1.218
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.069
_refine_ls_goodness_of_fit_obs   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         3021
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.068
_refine_ls_restrained_S_obs      1.068
_refine_ls_R_factor_all          .0532
_refine_ls_R_factor_obs          .0408
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0701P)^2^+0.0949P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .1024
_refine_ls_wR_factor_ref         .1210
_reflns_number_gt                2472
_reflns_number_total             3021
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6022.cif
_cod_data_source_block           Zn4-2
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_database_code               2200110