{[μ-Bis(salicylidene)-1,3-propanediaminato]-(3-methylpyridine)copper(II)}diiodozinc(II)
Ercan, Filiz; Arıcı, Cengiz; Akay, Abdülkadir; Atakol, Orhan; Ülkü, Dinc̨er; Acta Crystallographica Section C 55 (1999) 925–928; doi:10.1107/S0108270199003273

data_2008563
_publ_section_title
{[\m-Bis(salicylidene)-1,3-propanediaminato]-(3-methylpyridine)copper(II)}diiodozinc(II)
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              925
_journal_page_last               928
_journal_paper_doi               10.1107/S0108270199003273
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Cu Zn I2 (C17 H16 N2 O2) (C6 H7 N)]'
_chemical_formula_moiety         'C23 H23 N3 O2 Cu1 I2 Zn1'
_chemical_formula_sum            'C23 H23 Cu I2 N3 O2 Zn'
_chemical_formula_weight         756.18
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                73.579(2)
_cell_angle_beta                 74.837(3)
_cell_angle_gamma                65.376(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9034(12)
_cell_length_b                   10.0168(11)
_cell_length_c                   16.7090(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      18.03
_cell_measurement_theta_min      10.45
_cell_volume                     1281.6(2)
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'PLATON (Spek, 1998)'
_computing_publication_material  MolEN
_computing_structure_refinement  MolEN
_computing_structure_solution    MolEN
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.011
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4888
_diffrn_reflns_theta_max         25.68
_diffrn_standards_decay_%        -4.1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.20
_exptl_absorpt_correction_T_max  0.432
_exptl_absorpt_correction_T_min  0.382
_exptl_absorpt_correction_type   'empirical via \y scans (Fair, 1990)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.960
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.87
_refine_diff_density_min         -0.15
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.92
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     288
_refine_ls_number_reflns         3672
_refine_ls_R_factor_obs          .032
_refine_ls_shift/esd_max         0.0006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\sF^2^ + (0.02F)^2^ + 0.45]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .039
_reflns_number_observed          3672
_reflns_number_total             4256
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            fr1157.cif
_cod_data_source_block           CUZNI2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\sF^2^ + (0.02F)^2^ +
0.45]' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w = 1/[\sF^2^ +
(0.02F)^2^ + 0.45]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C23 H23 N3 O2 Cu1 I2 Zn1'
_cod_database_code               2008563