Crystal Structures of Neutral Cobalt(III) Complexes: Common Hydrogen-Bonding Patterns Observed in Compounds of Different Molecular Structures
Chun, Hyungphil; Bernal, Ivan; Crystal Growth & Design 1 (2001) 143–; doi:10.1021/cg000003n

data_4505846
_publ_section_title
;
 Crystal Structures of Neutral Cobalt(III) Complexes:&#x2009; Common
 Hydrogen-Bonding Patterns Observed in Compounds of Different Molecular
 Structures
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              143
_journal_paper_doi               10.1021/cg000003n
_journal_volume                  1
_journal_year                    2001
_chemical_formula_moiety         'C5 H15 Cl3 Co N3'
_chemical_formula_sum            'C5 H15 Cl3 Co N3'
_chemical_formula_weight         282.48
_chemical_name_systematic
; 
 mer-[N-(2-aminoethyl)-1,3-propanediamine]trichlorocobalt(III) 
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.057(4)
_cell_length_b                   17.702(7)
_cell_length_c                   6.699(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.92
_cell_measurement_theta_min      8.17
_cell_volume                     1074.0(8)
_computing_cell_refinement       'Enraf-Nonius CAD4-PC (Enraf-Nonius, 1989)'
_computing_data_collection       'Enraf-Nonius CAD4-PC (Enraf-Nonius, 1989)'
_computing_data_reduction        'NRCVAX DATRD2 (Le Page & Gabe, 1979)'
_computing_molecular_graphics    'ORTEP-III (Burnett & Johnson, 1996)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0694
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_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1240
_diffrn_reflns_theta_max         25.96
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        '1.185 (random)'
_diffrn_standards_interval_time  240
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.298
_exptl_absorpt_correction_T_max  0.9931
_exptl_absorpt_correction_T_min  0.5175
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'NRCVAX ABSORP (Gabe et al., 1989)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.221
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_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.15(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.068
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1240
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_restrained_S_obs      1.150
_refine_ls_R_factor_all          0.1232
_refine_ls_R_factor_gt           0.0690
_refine_ls_shift/su_max          -0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1314P)^2^+7.0893P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2305
_refine_ls_wR_factor_ref         0.1916
_reflns_number_gt                776
_reflns_number_total             1240
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cg000003n.cif
_cod_data_source_block           (4)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1074.1(8)
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               4505846