Synthesis, Structure, and Stereochemistry of Double-Chain Surfactant Co(III) Complexes
Navamoney Arulsamy; D. Scott Bohle; Patricia A. Goodson; David A. Jaeger; Ven B. Reddy; Inorganic Chemistry 40 (2001) 836–842; doi:10.1021/ic000839f

data_4319302
_publ_section_title
;
 Synthesis, Structure, and Stereochemistry of Double-Chain Surfactant
 Co(III) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              836
_journal_page_last               842
_journal_paper_doi               10.1021/ic000839f
_journal_volume                  40
_journal_year                    2001
_chemical_formula_analytical     'C32 H72 Cl Co N6 O8'
_chemical_formula_moiety         '[Co(C14H29NHCH2CH2NH2)2(NO2)2](ClO4)'
_chemical_formula_structural     '[Co(C14H29NHCH2CH2NH2)2(NO2)2](ClO4)'
_chemical_formula_sum            'C32 H72 Cl Co N6 O8'
_chemical_formula_weight         763.34
_chemical_name_systematic
;
 trans-Dinitro-cisoid-bis(N-tetradecylethylenediamine)cobalt(III) Perchlorate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                98.931(2)
_cell_angle_beta                 91.678(2)
_cell_angle_gamma                97.063(2)
_cell_formula_units_Z            2
_cell_length_a                   6.5754(2)
_cell_length_b                   10.5182(2)
_cell_length_c                   30.4789(3)
_cell_measurement_temperature    213(2)
_cell_volume                     2064.09(8)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SHELXTL V. 5.04'
_computing_molecular_graphics    'Siemens SHELXTL V. 5.04'
_computing_publication_material  'Siemens SHELXTL V. 5.04'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1018
_diffrn_reflns_av_sigmaI/netI    0.2248
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            11297
_diffrn_reflns_theta_max         26.46
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    0.531
_exptl_absorpt_correction_T_max  0.9488
_exptl_absorpt_correction_T_min  0.403
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.074
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.965
_refine_ls_goodness_of_fit_obs   1.189
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         7781
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_restrained_S_obs      1.189
_refine_ls_R_factor_all          0.2267
_refine_ls_R_factor_obs          0.1184
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1450P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3125
_refine_ls_wR_factor_obs         0.2506
_reflns_number_observed          3416
_reflns_number_total             7786
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000839f_1.cif
_cod_data_source_block           splitx_Compound_1e
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1450P)^2^+0.0000P] 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^)+(0.1450P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4319302