Absolute configuration of Λ-(+)~589~-tris(ethylenediamine)cobalt(III) triiodide monohydrate
Ryo Matsuki; Shiro, Motoo; Asahi, Toru; Asai, Hiroshi; Acta Crystallographica Section E 57 (2001) m448–m450; doi:10.1107/S1600536801015008

data_2200710
_publ_section_title
;
 Absolute configuration of \L-(+)~589~-tris(ethylenediamine)cobalt(III)
 triiodide monohydrate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m448
_journal_page_last               m450
_journal_paper_doi               10.1107/S1600536801015008
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Co (C2 H8 N2)3] I3, H2O'
_chemical_formula_moiety         'C6 H24 Co N6 3+, 3I 1-, H2 O '
_chemical_formula_sum            'C6 H26 Co I3 N6 O'
_chemical_formula_weight         637.96
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4086(4)
_cell_length_b                   11.2321(6)
_cell_length_c                   18.7217(7)
_cell_measurement_reflns_used    10070
_cell_measurement_temperature    123.2
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      2.2
_cell_volume                     1768.19(14)
_computing_cell_refinement       'PROCESS-AUTO '
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation and Rigaku, 1999)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .7107
_diffrn_reflns_av_R_equivalents  .028
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20028
_diffrn_reflns_theta_full        30.1
_diffrn_reflns_theta_max         30.1
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.206
_exptl_absorpt_correction_T_max  .155
_exptl_absorpt_correction_T_min  .098
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(NUMABS; Higashi, 1999)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .30
_refine_diff_density_max         .41
_refine_diff_density_min         -.83
_refine_ls_abs_structure_details '(Flack, 1983), 2247 Friedel pairs'
_refine_ls_abs_structure_Flack   .01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     161
_refine_ls_number_reflns         5163
_refine_ls_R_factor_gt           .0229
_refine_ls_shift/su_max          .0006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + {0.05[Max(Fo^2^,0) + 2Fc^2^]/3}^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0662
_reflns_number_gt                5024
_reflns_number_total             5190
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ob6070.cif
_cod_data_source_block           I
_cod_original_cell_volume        1768.20(10)
_cod_original_formula_sum        'C6 H26 Co I3 N6 O '
_cod_database_code               2200710