Redetermination of the double salt Λ-[tris(ethylenediamine)cobalt(III) trichloride]‒sodium chloride‒water (2/1/6)
Farrugia, Louis J.; Peacock, Robert D.; Stewart, Brian; Acta Crystallographica Section C 56 (2000) 149–151; doi:10.1107/S0108270199013116

data_2010630
_publ_section_title
;
 Redetermination of the double salt
 \L-[tris(ethylenediamine)cobalt(III) trichloride]--sodium
 chloride--water (2/1/6)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              149
_journal_page_last               151
_journal_paper_doi               10.1107/S0108270199013116
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Co(C2 H8 N2)3]2 Cl6, Na1 Cl1, 6H2 O1'
_chemical_formula_moiety         '2C6 H24 Co N6 3+, 6Cl 1-, H12 Cl 1 Na O6'
_chemical_formula_sum            'C12 H60 Cl7 Co2 N12 Na O6'
_chemical_formula_weight         857.72
_chemical_name_systematic        ?
_space_group_IT_number           143
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3'
_symmetry_space_group_name_H-M   'P 3'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1beta5
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   11.415(4)
_cell_length_b                   11.415(4)
_cell_length_c                   8.0552(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      11.6
_cell_volume                     909.0(5)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf Nonius, 1992)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1996)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device       'Enraf Nonius Turbo CAD-4'
_diffrn_measurement_method       'non-profiled \w/2\q'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .017
_diffrn_reflns_av_sigmaI/netI    .0155
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2484
_diffrn_reflns_theta_full        25.86
_diffrn_reflns_theta_max         25.86
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        26
_diffrn_standards_interval_count 118
_diffrn_standards_interval_time  120
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    1.484
_exptl_absorpt_correction_T_max  .512
_exptl_absorpt_correction_T_min  .419
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            orange-brown
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
'approximate trapezoid cleaved from larger crystal'
_exptl_crystal_F_000             448
_exptl_crystal_size_max          .7
_exptl_crystal_size_mid          .6
_exptl_crystal_size_min          .4
_refine_diff_density_max         .64
_refine_diff_density_min         -.61
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   .07(5)
_refine_ls_extinction_coef       .040(5)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         1440
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.198
_refine_ls_R_factor_all          .047
_refine_ls_R_factor_gt           .047
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0620P)^2^+3.2274P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .144
_reflns_number_gt                1429
_reflns_number_total             1440
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ka1333.cif
_cod_data_source_block           I
_cod_database_code               2010630
_cod_database_fobs_code          2010630