Oxonium Λ-{<i>N</i>,<i>N</i>'-bis[2(<i>S</i>)-pyrrolidinylmethyl]ethane-1,2-diamine}-<i>cis</i>-α-dichlorocobalt(III) dichloride dihydrate
Jeong, Jong Hwa; Kim, Dong Yeub; Lee, Dong Jin; Lee, Bae Wook; Doh, Myung Ki; Acta Crystallographica Section C 55 (1999) 56–58; doi:10.1107/S0108270198009421

data_2008043
_publ_section_title
;Oxonium
 \L-{<i>N</i>,<i>N</i>'-bis[2(<i>S</i>)-pyrrolidinylmethyl]ethane-1,2-diamine}-<i>cis</i>-\a-dichlorocobalt(III)
 dichloride dihydrate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              56
_journal_page_last               58
_journal_paper_doi               10.1107/S0108270198009421
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '(H3 O) [CoCl2 (C12 H26 N4)] Cl2 , 2H2 O'
_chemical_formula_moiety
'C12 H26 Cl2 Co1 N4 1+ , Cl 1- , H3 O 1+ , Cl 1- , 2(H2 O)'
_chemical_formula_sum            'C12 H33 Cl4 Co N4 O3'
_chemical_formula_weight         482.16
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.852(2)
_cell_length_b                   12.852(2)
_cell_length_c                   13.037(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      10
_cell_volume                     2153.4(7)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'CAD-4 TURBO'
_diffrn_measurement_method       '\w/2\q scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_av_sigmaI/netI    0.055
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2489
_diffrn_reflns_theta_max         26.29
_diffrn_reflns_theta_min         2.73
_diffrn_standards_decay_%        0.02
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.311
_exptl_absorpt_correction_T_max  0.675
_exptl_absorpt_correction_T_min  0.587
_exptl_absorpt_correction_type   'empirical via four \y scans (Fair, 1990)'
_exptl_crystal_colour            red--brown
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'tetragonal rod'
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.236
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.03(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         1651
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.046
_refine_ls_R_factor_gt           0.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0428P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.088
_reflns_number_gt                1562
_reflns_number_total             1651
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bk1391.cif
_cod_data_source_block           BK1391
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0428P)^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^)+(0.0428P)^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        2153.3(7)
_cod_original_sg_symbol_Hall     'P 41n 2abw'
_cod_original_sg_symbol_H-M      'P 4 3 2 1 2'
_cod_original_formula_sum        'C12 H33 Cl4 Co1 N4 O3'
_cod_database_code               2008043
_cod_database_fobs_code          2008043