Absolute Configuration of (+)~589~-(4,4'-Dimethoxy-2,2'-bipyridine 1,1'-dioxide-<i>O</i>,<i>O</i>')bis(ethylene-diamine-<i>N</i>,<i>N</i>')cobalt(III) Triperchlorate
Hideaki Kanno; Shunji Utsuno; Junnosuke Fujita; Kinya Iijima; Acta Crystallographica Section C 54 (1998) 1083–1085; doi:10.1107/S0108270198002959

data_2007550
_publ_section_title
;Absolute Configuration of (+)~589~-(4,4'-Dimethoxy-2,2'-bipyridine
 1,1'-dioxide-<i>O</i>,<i>O</i>')bis(ethylene-diamine-<i>N</i>,<i>N</i>')cobalt(III)
 Triperchlorate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1083
_journal_page_last               1085
_journal_paper_doi               10.1107/S0108270198002959
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         '[Co (C2 H8 N2)2 (C12 H12 N2 O4)] (ClO4)3'
_chemical_formula_sum            'C16 H28 Cl3 Co N6 O16'
_chemical_formula_weight         725.7
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2bc 2'
_symmetry_space_group_name_H-M   'P 2 21 21'
_atom_type_scat_source           IntTabC
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   11.280(3)
_cell_length_b                   13.417(2)
_cell_length_c                   8.986(2)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    298
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      15.6
_cell_volume                     1360.0(5)
_computing_cell_refinement
'MXC Operation Manual (Mac Science Co. Ltd, 1989)'
_computing_data_collection       'MXC Operation Manual'
_computing_data_reduction        'CRYSTAN-GM (Gilmore & Brown, 1988)'
_computing_molecular_graphics    CRYSTAN-GM
_computing_publication_material  CRYSTAN-GM
_computing_structure_refinement  CRYSTAN-GM
_computing_structure_solution    CRYSTAN-GM
_diffrn_measurement_device       'Mac Science MXC3'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3618
_diffrn_reflns_theta_max         26.47
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.012
_exptl_absorpt_correction_T_max  0.833
_exptl_absorpt_correction_T_min  0.749
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_density_meas      1.80
_exptl_crystal_density_method
'flotation in a mixture of chloroform and 1,2-dibromoethane'
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.11
_refine_diff_density_min         -0.52
_refine_ls_abs_structure_details
; all Bijvoet pairs of reflections were measured and used for
  determination of the absolute structure; the final absolute
  structure is the one which converged the Rogers parameter, \h, to
  1.01(6)
;
_refine_ls_abs_structure_Rogers  '\h = 1.01(6)'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.433
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     192
_refine_ls_number_reflns         3180
_refine_ls_R_factor_gt           0.056
_refine_ls_shift/su_max          0.0029
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.005F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.070
_reflns_number_gt                3180
_reflns_number_total             3618
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            oa1050.cif
_cod_data_source_block           oa1050
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value '\y scan' was replaced with
the value 'psi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      'P 2 21 21 '
_cod_original_formula_sum        'C16 H28 O16 N6 Cl3 Co1'
_cod_database_code               2007550
_cod_database_fobs_code          2007550