Aqua(<i>n</i>-hexyl)[3,3'-(propane-1,3-diyldinitrilo)bis(butan-2-one) dioximato-κ^4^<i>N</i>]cobalt(III) perchlorate
Xiang, Ping; Chen, Ying; Shen, Xu-Jie; Chen, Hui-Lan; Duan, Chun-Ying; Acta Crystallographica Section C 56 (2000) 421–422; doi:10.1107/S010827019901673X

data_2010788
_publ_section_title
;
 Aqua(<i>n</i>-hexyl)[3,3'-(propane-1,3-diyldinitrilo)bis(butan-2-one)
 dioximato-\k^4^<i>N</i>]cobalt(III) perchlorate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              421
_journal_page_last               422
_journal_paper_doi               10.1107/S010827019901673X
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Co (C11 H19 N4 O2) (C6 H13) H2 O] Cl O4'
_chemical_formula_moiety         'C17 H34 Co N4 O3 + , Cl O4 -'
_chemical_formula_sum            'C17 H34 Cl Co N4 O7'
_chemical_formula_weight         500.86
_chemical_name_systematic
;
Aqua(n-hexyl)[3,3'-(propane-1,3-diyldinitrilo)bis(butan-2-one)
dioximato-\k^4^-N]cobalt(III) perchlorate
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   42.064(6)
_cell_length_b                   42.064(6)
_cell_length_c                   7.052(3)
_cell_measurement_reflns_used    34
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.77
_cell_measurement_theta_min      5.25
_cell_volume                     10806(5)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        'SHELXTL (Sheldrick, 1995)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .963
_diffrn_measured_fraction_theta_max .963
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .032
_diffrn_reflns_av_sigmaI/netI    .053
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4691
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        6.0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .87
_exptl_absorpt_correction_T_max  .707
_exptl_absorpt_correction_T_min  .687
_exptl_absorpt_correction_type   'empirical via \y-scan (North et al., 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             4752
_exptl_crystal_size_max          .8
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .4
_refine_diff_density_max         .69
_refine_diff_density_min         -.41
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4077
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          .093
_refine_ls_R_factor_gt           .064
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0828P)^2^+52.947P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .183
_reflns_number_observed          2891
_reflns_number_total             4077
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            bk1502.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0828P)^2^+52.947P] 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^)+(0.0828P)^2^+52.947P] 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      'R -3'
_cod_database_code               2010788