A novel inorganic/organic macrocycle involving a binuclear Zn^II^ complex of tetra(2'-pyridyl)pyrazine (TPPZ): bis[Zn~2~(μ-TPPZ)H~2~OCl(μ-ZnCl~4~)(μ-ZnCl~2~)(μ-ZnCl~3~H~2~O)]
Graf, Marion; Stoeckli-Evans, Helen; Acta Crystallographica Section C 50 (1994) 1461–1464; doi:10.1107/S0108270194000569

data_2010012
_publ_section_title
;
 A novel inorganic/organic macrocycle involving a binuclear Zn^II^
 complex of tetra(2'-pyridyl)pyrazine (TPPZ):
 bis[Zn~2~(\m-TPPZ)H~2~OCl(\m-ZnCl~4~)(\m-ZnCl~2~)(\m-ZnCl~3~H~2~O)]
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1461
_journal_page_last               1464
_journal_paper_doi               10.1107/S0108270194000569
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C24 H20 Cl10 N6 O2 Zn5'
_chemical_formula_sum            'C24 H20 Cl10 N6 O2 Zn5'
_chemical_formula_weight         1105.88
_chemical_name_common            'ZNTPPZ Macrocyle'
_chemical_name_systematic
;
 bis[(Zn~2~(\m-TPPZ)H~2~OCl(\m-ZnCl~4~)(\m-ZnCl~2~)(\m-ZnCl~3~H~2~O)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 95.110(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   12.8260(10)
_cell_length_b                   17.7390(10)
_cell_length_c                   16.422(2)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      14.00
_cell_volume                     3721.5(6)
_computing_cell_refinement       'DIF4 (Stoe & Cie, 1988)'
_computing_data_collection       'DIF4 (Stoe & Cie, 1988)'
_computing_data_reduction
' NRCVAX DATRD2 (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics
' PLUTO (Motherwell & Clegg, 1978) and PLATON (Spek, 1990)'
_computing_publication_material  'NRCVAX TABLES'
_computing_structure_refinement
' NRCVAX LSTSQ (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_structure_solution
' NRCVAX SOLVER (Gabe, Le Page, Charland, Lee & White, 1989)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Stoe AED2 4-circle'
_diffrn_measurement_method       '\w/\q scan b/P/b'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6559
_diffrn_reflns_reduction_process 'REDU4 (Stoe, 1989)'
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    4.02
_exptl_absorpt_correction_T_max  0.276
_exptl_absorpt_correction_T_min  0.173
_exptl_absorpt_correction_type   'empirical (EMPIR; Stoe, 1989)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.974
_exptl_crystal_description       biprism
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.34
_refine_diff_density_max         1.23
_refine_diff_density_min         -0.88
_refine_ls_goodness_of_fit_obs   1.08
_refine_ls_hydrogen_treatment    'H atoms isotropic'
_refine_ls_matrix_type           atomblock
_refine_ls_number_parameters     504
_refine_ls_number_reflns         5133
_refine_ls_R_factor_all          0.037
_refine_ls_R_factor_obs          0.037
_refine_ls_shift/esd_max         0.333
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0020F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.055
_refine_ls_wR_factor_obs         0.055
_reflns_number_observed          5133
_reflns_number_total             6559
_reflns_observed_criterion       Inet>2.0\s(Inet)
_cod_data_source_file            al1077.cif
_cod_data_source_block           ZNMACRO
_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.

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

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 47 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

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.

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

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F)+0.0020F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(F)+0.0020F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3721.5(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2010012