<i>trans</i>-Dichloro[(1<i>RS</i>,4<i>RS</i>,5<i>SR</i>,7<i>RS</i>,8<i>SR</i>,11<i>SR</i>,12<i>RS</i>,14<i>SR</i>)-5,7,12,14-tetramethyl-1,4,8,11-tetraazacyclotetradecane-κ^4^<i>N</i>]cobalt(III) Perchlorate
Panneerselvam, Kaliyamoorthy; Lu, Tian-Huey; Tung, Shu-Fang; Liu, Guey-Sung; Chi, Ta-Yung; Chung, Chung-Sun; Acta Crystallographica Section C 54 (1998) 714–716; doi:10.1107/S0108270197019690

data_2007347
_publ_section_title
;<i>trans</i>-Dichloro[(1<i>RS</i>,4<i>RS</i>,5<i>SR</i>,7<i>RS</i>,8<i>SR</i>,11<i>SR</i>,12<i>RS</i>,14<i>SR</i>)-5,7,12,14-tetramethyl-1,4,8,11-tetraazacyclotetradecane-\k^4^<i>N</i>]cobalt(III)
 Perchlorate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              714
_journal_page_last               716
_journal_paper_doi               10.1107/S0108270197019690
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Co Cl2 (C14 H32 N4)] Cl1 O4'
_chemical_formula_moiety         'C14 H32 N4 Cl2 Co1, Cl1 O4'
_chemical_formula_sum            'C14 H32 Cl3 Co N4 O4'
_chemical_formula_weight         485.72
_chemical_name_systematic
;
Trans-dichloro-[(1RS,4RS,5SR,7RS,8SR,11SR,12RS,14SR)-5,7,12,14-
tetramethyl-1,4,8,11-tetraazacyclotetradecane]cobalt(III) perchlorate
;
_space_group_IT_number           84
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4c'
_symmetry_space_group_name_H-M   'P 42/m'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.711(2)
_cell_length_b                   7.711(2)
_cell_length_c                   17.076(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.82
_cell_measurement_theta_min      7.46
_cell_volume                     1015.3(4)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (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, 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     0.71073
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_av_sigmaI/netI    0.028
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1376
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.267
_exptl_absorpt_correction_T_max  0.852
_exptl_absorpt_correction_T_min  0.637
_exptl_absorpt_correction_type   '\y scan (North et al., 1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       pillar
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.251
_exptl_crystal_size_min          0.126
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.644
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.318
_refine_ls_goodness_of_fit_obs   1.325
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1209
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.318
_refine_ls_restrained_S_obs      1.325
_refine_ls_R_factor_all          0.060
_refine_ls_R_factor_obs          .039
_refine_ls_shift/esd_max         0.023
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0435P)^2^+1.5088P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.133
_refine_ls_wR_factor_obs         .116
_reflns_number_observed          932
_reflns_number_total             1209
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ka1261.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0435P)^2^+1.5088P] 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^)+(0.0435P)^2^+1.5088P] 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        1015.2(4)
_cod_database_code               2007347