(μ-<i>C</i>-<i>meso</i>-5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane-<i>N</i>-acetato-1κ^5^<i>N,N</i>',<i>N</i>'',<i>N</i>''',<i>O</i>:2κ<i>O</i>')tetrachloro-1κ<i>Cl</i>,2κ^3^<i>Cl</i>-cobalt(III)zinc(II)
Panneerselvam, Kaliyamoorthy; Lu, Tian-Huey; Chi, Ta-Yung; Tung, Shu-Fang; Chung, Chung-Sun; Acta Crystallographica Section C 56 (2000) e128–e129; doi:10.1107/S0108270100003504

data_2010861
_publ_section_title
(\m-<i>C</i>-<i>meso</i>-5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane-<i>N</i>-acetato-1\k^5^<i>N,N</i>',<i>N</i>'',<i>N</i>''',<i>O</i>:2\k<i>O</i>')tetrachloro-1\k<i>Cl</i>,2\k^3^<i>Cl</i>-cobalt(III)zinc(II)
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e128
_journal_page_last               e129
_journal_paper_doi               10.1107/S0108270100003504
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Co Zn Cl4 (C18 H37 N4 O2)]'
_chemical_formula_sum            'C18 H37 Cl4 Co N4 O2 Zn'
_chemical_formula_weight         607.62
_chemical_name_systematic
;
[Chlorocobalt(III)(\m-C-meso-5,5,7,12,12,14-hexamethyl-1,4,8,11-
tetraazacyclotetradecane-N-acetato-N,N',N'',N''',O:O')trichlorozinc(II)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                92.50(2)
_cell_angle_beta                 100.39(2)
_cell_angle_gamma                97.60(2)
_cell_formula_units_Z            4
_cell_length_a                   10.2420(10)
_cell_length_b                   10.874(2)
_cell_length_c                   23.168(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.33
_cell_measurement_theta_min      6.06
_cell_volume                     2509.6(8)
_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 (Gabe et al., 1989)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .061
_diffrn_reflns_av_sigmaI/netI    .1028
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            9300
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.065
_exptl_absorpt_correction_T_max  .798
_exptl_absorpt_correction_T_min  .656
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pillar
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          .28
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .11
_refine_diff_density_max         .864
_refine_diff_density_min         -.681
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .932
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         8792
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .932
_refine_ls_R_factor_all          .120
_refine_ls_R_factor_gt           .052
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[s^2^(Fo^2^)+(0.0689P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .131
_reflns_number_gt                5321
_reflns_number_total             8792
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0245.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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^)+(0.0689P)^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^)+(0.0689P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2010861