(Acetato-<i>O</i>)(<i>meso</i>-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane-<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''')zinc(II) Perchlorate Monohydrate
H.-M. Hu; H.-S. Sun; X.-Z. You; X.-Y. Huang; Acta Crystallographica Section C 52 (1996) 1946–1948; doi:10.1107/S0108270196004945

data_2005272
_publ_section_title
;(Acetato-<i>O</i>)(<i>meso</i>-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane-<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''')zinc(II)
 Perchlorate Monohydrate
;
_journal_coeditor_code           KH1072
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1946
_journal_page_last               1948
_journal_paper_doi               10.1107/S0108270196004945
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Zn (C2 H3 O2) (C16 H36 N4)] Cl O4, H2 O1'
_chemical_formula_sum            'C18 H41 Cl N4 O7 Zn'
_chemical_formula_weight         526.38
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 99.25(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.683(3)
_cell_length_b                   16.309(5)
_cell_length_c                   9.216(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      17.92
_cell_measurement_theta_min      14.97
_cell_volume                     1288.1(8)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1987)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'MITHRIL (Gilmore, 1983)'
_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  0.034
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2810
_diffrn_reflns_theta_max         26
_diffrn_standards_decay_%        5.8
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.119
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.9558
_exptl_absorpt_correction_type
'empirical via \y scans (TEXSAN: Molecular Structure Corporation, 1987)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.36
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.52
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.47
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     279
_refine_ls_number_reflns         2631
_refine_ls_R_factor_obs          0.034
_refine_ls_shift/esd_max         0.18
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.044
_reflns_number_observed          2631
_reflns_number_total             2737
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            kh1072.cif
_cod_data_source_block           sun
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1288.0(10)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C18 H41 Cl1 N4 O7 Zn1'
_cod_database_code               2005272