Polymorphism of dinitro[tris(2-aminoethyl)amine]cobalt(III) chloride
Guzei, Ilia A.; Arderne, Charmaine; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S205322961501270X

data_2020053
_publ_section_title
;
 Polymorphism of dinitro[tris(2-aminoethyl)amine]cobalt(III) chloride
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S205322961501270X
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Co (N O2)2 (C6 H18 N4)] Cl '
_chemical_formula_moiety         'C6 H18 Co N6 O4 +, Cl -'
_chemical_formula_sum            'C6 H18 Cl Co N6 O4'
_chemical_formula_weight         332.64
_chemical_name_systematic
'Bis(nitrito-\k<i>N</i>)[tris(2-aminoethyl)amine-\k^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''']cobalt(III) chloride'
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'A 2y'
_space_group_name_H-M_alt        'A 2 1 1'
_symmetry_space_group_name_Hall  'A 2y'
_symmetry_space_group_name_H-M   'A 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
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;
Olex2 1.2-dev
(compiled 2015.01.09 svn.r3130 for OlexSys, GUI svn.r4987)
;
_cell_angle_alpha                90
_cell_angle_beta                 90.000(13)
_cell_angle_gamma                90
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_cell_length_c                   11.750(4)
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_cell_measurement_temperature    100
_cell_measurement_theta_max      26.22
_cell_measurement_theta_min      3.35
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_computing_cell_refinement
;
SAINT-Plus (Bruker, 2014)
;
_computing_data_collection
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APEX2 (Bruker, 2014)
;
_computing_data_reduction
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SAINT-Plus (Bruker, 2014)
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_computing_molecular_graphics
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OLEX2 (Dolomanov <i>et al.</i>,  2009)
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OLEX2 (Dolomanov <i>et al.</i>,  2009)
and PLATON (Spek, 2009)
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SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEXII area-detector'
_diffrn_measurement_method       '0.5\ \w and 0.5\ \f scans'
_diffrn_radiation_monochromator  'mirror optics'
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_diffrn_reflns_limit_h_min       -10
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_exptl_absorpt_process_details
;
(SADABS2014; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_density_method    'not measured'
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;
Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0366P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_refine_ls_wR_factor_ref         0.0701
_reflns_number_gt                2418
_reflns_number_total             2533
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lg3170sup1.cif
_cod_data_source_block           a2
_cod_original_cell_volume        1243.5(8)
_cod_database_code               2020053
_cod_database_fobs_code          2020053
_shelx_estimated_absorpt_t_min   0.565
_shelx_estimated_absorpt_t_max   0.739
_shelx_hkl_checksum              95449
_shelx_res_checksum              32373