<i>trans</i>-Dichloro(1,4,8,11-tetrazacyclotetradecane)cobalt(III) Chloride Tetrahydrate 0.47-Hydrochloride
Sosa-Torres, Martha E.; Toscano, Rubén A.; Acta Crystallographica Section C 53 (1997) 1585–1588; doi:10.1107/S0108270197007440

data_2006661
_publ_section_title
;
 <i>trans</i>-Dichloro(1,4,8,11-tetrazacyclotetradecane)cobalt(III)
 Chloride Tetrahydrate 0.47-Hydrochloride
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1585
_journal_page_last               1588
_journal_paper_doi               10.1107/S0108270197007440
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac
'[Co Cl2 (C20 H24 N4)] Cl, 4H2 O1, 0.47H1 Cl1'
_chemical_formula_moiety
'(C10 H24 Cl2 Co N4 1+), Cl 1-, 4H2 O1, 0.47H1 Cl1'
_chemical_formula_sum            'C10 H32.47 Cl3.47 Co N4 O4'
_chemical_formula_weight         454.81
_chemical_name_common
;
trans-Dichlorocyclamcobalt(III) chloride, tetrahydrate, 0.47(HCl)
;
_chemical_name_systematic
;
trans-Dichloro-(1,4,8,11-tetraazacyclotetradecane)cobalt(III) chloride,
tetrahydrate, 0.47 HCl
;
_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                 90.97(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.393(2)
_cell_length_b                   7.4330(10)
_cell_length_c                   21.067(3)
_cell_measurement_reflns_used    44
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.00
_cell_measurement_theta_min      4.00
_cell_volume                     1000.9(4)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1993)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  SHELXL93
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4/PC diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            3155
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.340
_exptl_absorpt_correction_T_max  0.460
_exptl_absorpt_correction_T_min  0.346
_exptl_absorpt_correction_type   '\y scans (XEMP; Siemens, 1990)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             477
_exptl_crystal_size_max          0.82
_exptl_crystal_size_mid          0.62
_exptl_crystal_size_min          0.58
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.975
_refine_ls_extinction_coef       0.084(4)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.072
_refine_ls_goodness_of_fit_obs   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2912
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.127
_refine_ls_restrained_S_obs      1.100
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_obs          .0413
_refine_ls_shift/esd_max         -0.040
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0509P)^2^+0.2907P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1101
_refine_ls_wR_factor_obs         .0948
_reflns_number_observed          2297
_reflns_number_total             2914
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1254.cif
_cod_data_source_block           cocyclam
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0509P)^2^+0.2907P] 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^)+(0.0509P)^2^+0.2907P] 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               2006661