Structure of [1,9-bis(2-pyridyl)-2,5,8-triazanonane]zinc(II) tetrachlorozincate(II)
Sosa-Torres, M. E.; Ugalde-Saldívar, V. M.; Rosales-Hoz, M. J.; Toscano, R. A.; Acta Crystallographica Section C 49 (1993) 796–799; doi:10.1107/S0108270192010564

data_2001814
_publ_section_title
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 Structure of [1,9-bis(2-pyridyl)-2,5,8-triazanonane]zinc(II)
 tetrachlorozincate(II)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              796
_journal_page_last               799
_journal_paper_doi               10.1107/S0108270192010564
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C16 H23 N5 Zn1,Cl4 Zn1'
_chemical_formula_sum            'C16 H23 Cl4 N5 Zn2'
_chemical_formula_weight         557.96
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 92.45(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   11.656(4)
_cell_length_b                   13.798(5)
_cell_length_c                   13.738(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      14.5
_cell_measurement_theta_min      4.8
_cell_volume                     2207.5(14)
_diffrn_measurement_device       'Nicolet R3m'
_diffrn_measurement_method       2\q/\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.079
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3104
_diffrn_reflns_theta_max         55
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    7.398
_exptl_absorpt_correction_T_max  0.042
_exptl_absorpt_correction_T_min  0.004
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.68
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.82
_refine_diff_density_min         -0.52
_refine_ls_goodness_of_fit_obs   1.471
_refine_ls_number_parameters     253
_refine_ls_number_reflns         2601
_refine_ls_R_factor_obs          0.072
_refine_ls_shift/esd_max         0.402
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~)+0.00419(F~o~)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.078
_reflns_number_observed          2601
_reflns_number_total             2787
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            cr1007.cif
_cod_data_source_block           cr1007_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F~o~)+0.00419(F~o~)]'
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~o~)+0.00419(F~o~)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        2207.0(10)
_cod_database_code               2001814