Chloro(1,4,7,11-tetraazacyclotetradecane-<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''')zinc(II) Perchlorate
Lu, Tian-Huey; Panneerselvam, Kaliyamoorthy; Tung, Shu-Fang; Chi, Ta-Yung; Chung, Chung-Sun; Acta Crystallographica Section C 53 (1997) 1780–1782; doi:10.1107/S010827019701192X

data_2006897
_publ_section_title
;Chloro(1,4,7,11-tetraazacyclotetradecane-<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''')zinc(II)
 Perchlorate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1780
_journal_page_last               1782
_journal_paper_doi               10.1107/S010827019701192X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Zn Cl (C10 H24 N4)] Cl O4'
_chemical_formula_moiety         'C10 H24 Cl2 N4 O4 Zn'
_chemical_formula_sum            'C10 H24 Cl2 N4 O4 Zn'
_chemical_formula_weight         400.61
_chemical_name_systematic
;
Chloro (1,4,7,11-tetraazacyclotetradecane-N,N',N'',N''') Zinc(II) Perchlorate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2bc 2ac'
_symmetry_space_group_name_H-M   'P c a b'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.7160(10)
_cell_length_b                   14.969(3)
_cell_length_c                   15.9250(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      9.66
_cell_volume                     3269.6(7)
_computing_cell_refinement       'Enraf-Nonius CAD-4 diffractometer software'
_computing_data_collection       'Enraf-Nonius CAD-4 diffractometer software'
_computing_data_reduction
'NRCVAX (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4748
_diffrn_reflns_theta_max         29.89
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.848
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_type   '\y scan (North, Phillips & mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pillar
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.386
_refine_ls_extinction_coef       0.0067(6)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   0.936
_refine_ls_goodness_of_fit_obs   1.114
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         4748
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.936
_refine_ls_restrained_S_obs      1.114
_refine_ls_R_factor_all          0.090
_refine_ls_R_factor_obs          .054
_refine_ls_shift/esd_max         -0.025
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+( 0.1022P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.143
_refine_ls_wR_factor_obs         .137
_reflns_number_observed          3146
_reflns_number_total             4748
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            vj1073.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^)+(
0.1022P)^2^] where P = (Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+( 0.1022P)^2^] where P =
(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3269.8(6)
_cod_database_code               2006897