(1,4,7,11,13-Pentaazacyclohexadecane-κ^5^<i>N</i>)(perchlorato-κ<i>O</i>)nickel(II) Perchlorate
Panneerselvam, Kaliyamoorthy; Lu, Tian-Huey; Tung, Shu-Fang; Chi, Ta-Yung; Chung, Chung-Sun; Acta Crystallographica Section C 53 (1997) 1778–1780; doi:10.1107/S0108270197011141

data_2006895
_publ_section_title
;(1,4,7,11,13-Pentaazacyclohexadecane-\k^5^<i>N</i>)(perchlorato-\k<i>O</i>)nickel(II)
 Perchlorate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1778
_journal_page_last               1780
_journal_paper_doi               10.1107/S0108270197011141
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Ni (Cl O4) (C11 H27 N5)] Cl O4'
_chemical_formula_moiety         'C11 H27 N5 Ni:(CL O4)2'
_chemical_formula_sum            'C11 H27 Cl2 N5 Ni O8'
_chemical_formula_weight         486.99
_chemical_name_systematic
;
(Perchlorato-O)(1,4,7,11,13- pentaazacyclohexadecane-N,N',N'',N''',N'''')
Nickel(II) Perchlorate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 98.49(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.665(3)
_cell_length_b                   16.681(2)
_cell_length_c                   13.673(4)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.94
_cell_measurement_theta_min      5.76
_cell_volume                     1954.7(9)
_computing_cell_refinement       'CAD-4 Sotware (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 Sotware (Enraf-Nonius, 1989)'
_computing_data_reduction        'NRCVAX (Gabe et al., 1989)'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_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     0.70930
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5864
_diffrn_reflns_theta_max         29.91
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 197
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.315
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_correction_T_min  0.569
_exptl_absorpt_correction_type   '\y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pillar
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.218
_exptl_crystal_size_mid          0.189
_exptl_crystal_size_min          0.141
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.539
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.848
_refine_ls_goodness_of_fit_obs   1.217
_refine_ls_hydrogen_treatment    'H-atom parameters constrained'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         5864
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.848
_refine_ls_restrained_S_obs      1.217
_refine_ls_R_factor_all          0.088
_refine_ls_R_factor_obs          .066
_refine_ls_shift/esd_max         0.040
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.082P)^2^] where P = (F~o~^2^+2F~c~^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.157
_refine_ls_wR_factor_obs         .142
_reflns_number_observed          2593
_reflns_number_total             5864
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            ta1177.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^)+(0.082P)^2^] where P = (F~o~^2^+2F~c~^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^)+(0.082P)^2^] where P = (F~o~^2^+2F~c~^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'
_cod_database_code               2006895