Dichlorobis(5,7-dimethyl[1,2,4]triazolo[1,5-<i>a</i>]pyrimidine-<i>N</i>^3^)zinc(II)
Salas, J.M.; Romero, M.A.; Rahmani, A.; Faure, R.; Acta Crystallographica Section C 50 (1994) 510–512; doi:10.1107/S0108270193009448

data_2009575
_publ_section_title
Dichlorobis(5,7-dimethyl[1,2,4]triazolo[1,5-<i>a</i>]pyrimidine-<i>N</i>^3^)zinc(II)
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              510
_journal_page_last               512
_journal_paper_doi               10.1107/S0108270193009448
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C14 H16 Cl2 N8 Zn1'
_chemical_formula_sum            'C14 H16 Cl2 N8 Zn'
_chemical_formula_weight         432.6
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   10.5210(10)
_cell_length_b                   18.425(3)
_cell_length_c                   18.449(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      21.73
_cell_measurement_theta_min      7.42
_cell_volume                     3576.3(8)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-5/3\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4173
_diffrn_reflns_theta_max         28
_diffrn_standards_decay_%        3.2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.72
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   'from \y scans of high \c reflections'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_meas      1.60
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.3
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.50
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     275
_refine_ls_number_reflns         2613
_refine_ls_R_factor_obs          0.026
_refine_ls_shift/esd_max         0.12
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F~o~)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.027
_reflns_number_observed          2613
_reflns_number_total             4173
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ab1080.cif
_cod_data_source_block           ab1080_structure_1_of_1
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-28

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(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~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3576.0(10)
_cod_original_formula_sum        'C14 H16 Cl2 N8 Zn1'
_cod_database_code               2009575