Chloro(1,4,8,12-tetraazacyclopentadecane-κ^4^<i>N</i>)zinc(II) Perchlorate
Panneerselvam, Kaliyamoorthy; Lu, Tian-Huey; Chi, Ta-Yung; Pariya, Chandi; Liao, Fen-Ling; Chung, Chung-Sun; Acta Crystallographica Section C 54 (1998) 712–714; doi:10.1107/S0108270197019999

data_2007326
_publ_section_title
;
 Chloro(1,4,8,12-tetraazacyclopentadecane-\k^4^<i>N</i>)zinc(II)
 Perchlorate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              712
_journal_page_last               714
_journal_paper_doi               10.1107/S0108270197019999
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Zn1 Cl1 (C11 H26 N4)] Cl O4'
_chemical_formula_moiety         '[Zn (C11 H26 N4) Cl]:(Cl O4)'
_chemical_formula_sum            'C11 H26 Cl2 N4 O4 Zn'
_chemical_formula_weight         414.63
_chemical_name_systematic
;
Chloro(1,4,8,12- tetraazacyclopentadecane-N,N',N'',N''')zinc(II) Perchlorate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 95.8310(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8504(7)
_cell_length_b                   15.1177(10)
_cell_length_c                   11.9574(8)
_cell_measurement_reflns_used    4254
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      5
_cell_volume                     1771.4(2)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'NRCVAX (Gabe et al., 1989)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_av_sigmaI/netI    0.071
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            10962
_diffrn_reflns_theta_max         28.82
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%
;
Decay was monitored by repeating the initial frame at the end of data
collection and analyzing the duplicate reflections; no decay observed
;
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.709
_exptl_absorpt_correction_T_max  0.710
_exptl_absorpt_correction_T_min  0.558
_exptl_absorpt_correction_type
'multi-scan based on 4062 symmetry-equivalent reflections (Sheldrick, 1990b)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pillar
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.339
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.083
_refine_ls_goodness_of_fit_obs   1.182
_refine_ls_hydrogen_treatment    'H atoms constrained'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         4222
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_restrained_S_obs      1.182
_refine_ls_R_factor_all          0.115
_refine_ls_R_factor_obs          .063
_refine_ls_shift/esd_max         0.024
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.041P)^2^+1.4143P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.131
_refine_ls_wR_factor_obs         .112
_reflns_number_observed          2648
_reflns_number_total             4222
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            fg1404.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^)+(0.041P)^2^+1.4143P] 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^)+(0.041P)^2^+1.4143P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2007326