N—H···N, N-H···O and N-H···π~CO~ Hydrogen Bonding in [<i>N</i>,<i>N</i>-Bis(2-aminoethyl)-2-aminoethyl]ammonium Tetracarbonylcobaltate(1-)
Mareque Rivas, Juan C.; Brammer, Lee; Acta Crystallographica Section C 54 (1998) 1799–1802; doi:10.1107/S0108270198008956

data_2007925
_publ_section_title
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 N---H&#x00B7;&#x00B7;&#x00B7;N, N-H&#x00B7;&#x00B7;&#x00B7;O and
 N-H&#x00B7;&#x00B7;&#x00B7;\p~CO~ Hydrogen Bonding in
 [<i>N</i>,<i>N</i>-Bis(2-aminoethyl)-2-aminoethyl]ammonium
 Tetracarbonylcobaltate(1-)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1799
_journal_page_last               1802
_journal_paper_doi               10.1107/S0108270198008956
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '(C6 H19 N4) [Co (C1 O1)4]'
_chemical_formula_moiety         'C6 H19 N4, C4 O4 Co'
_chemical_formula_sum            'C10 H19 Co N4 O4'
_chemical_formula_weight         318.22
_chemical_name_systematic
;
 ?
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.4327(2)
_cell_length_b                   13.1953(6)
_cell_length_c                   16.7801(6)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    208(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.43
_cell_volume                     2974.25(18)
_computing_cell_refinement       'SAINT (Siemens, 1994b'
_computing_data_collection       'SMART (Siemens, 1994b)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Siemens, 1994a)'
_diffrn_ambient_temperature      208(2)
_diffrn_detector_area_resol_mean 100
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measurement_device       'Siemens SMART'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.100
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37541
_diffrn_reflns_theta_full        20.82
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    1.169
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_type   'empirical (SADABS; Sheldrick, 1995)'
_exptl_absorpt_process_details
;
(see experimental)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.440
_refine_ls_goodness_of_fit_obs   1.576
_refine_ls_hydrogen_treatment
'H atoms treated by a mixture of independent and constrained refinement'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2593
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.445
_refine_ls_restrained_S_obs      1.576
_refine_ls_R_factor_all          0.072
_refine_ls_R_factor_gt           0.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0100P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.055
_refine_ls_wR_factor_obs         0.050
_reflns_number_gt                1890
_reflns_number_total             2611
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg1480.cif
_cod_data_source_block           fg1480
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0100P)^2^] 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^)+(0.0100P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2974.2(2)
_cod_database_code               2007925