Tris(ethylenediamine)cobalt(II) dichloride
Cooke, Kristin; Olenev, Andrei V.; Kovnir, Kirill; Acta Crystallographica Section E 69 (2013) m332–; doi:10.1107/S1600536813013135

data_2237867
_publ_section_title
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 Tris(ethylenediamine)cobalt(II) dichloride
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_journal_coeditor_code           HB7079
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m332
_journal_paper_doi               10.1107/S1600536813013135
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Co (C2 H8 N2)3] Cl2'
_chemical_formula_moiety         'C6 H24 Co N6 2+, 2(Cl -)'
_chemical_formula_sum            'C6 H24 Cl2 Co N6'
_chemical_formula_weight         310.14
_chemical_melting_point          ?
_chemical_name_common            'Tris(ethylenediamine) cobalt II chloride'
_chemical_name_systematic
;
Tris(ethylenediamine)cobalt(II) dichloride'
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           manual
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.1590(8)
_cell_length_b                   17.047(3)
_cell_length_c                   20.3974(14)
_cell_measurement_reflns_used    6618
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      71.00
_cell_measurement_theta_min      4.34
_cell_volume                     2837.0(6)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'APEX2 (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17930
_diffrn_reflns_theta_full        71.95
_diffrn_reflns_theta_max         71.95
_diffrn_reflns_theta_min         4.33
_exptl_absorpt_coefficient_mu    12.812
_exptl_absorpt_correction_T_max  0.2430
_exptl_absorpt_correction_T_min  0.1089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.365
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         2700
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0273P)^2^+1.3198P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0574
_refine_ls_wR_factor_ref         0.0594
_reflns_number_gt                2437
_reflns_number_total             2700
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7079.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
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_cod_database_code               2237867
_cod_database_fobs_code          2237867