Bis[tris(2-aminoethyl)amine]cobalt(II) Bis[tetracarbonylcobaltate(1‒)]
Mareque Rivas, Juan C.; Brammer, Lee; Acta Crystallographica Section C 54 (1998) 757–760; doi:10.1107/S0108270198000900

data_2007339
_publ_section_title
;
 Bis[tris(2-aminoethyl)amine]cobalt(II)
 Bis[tetracarbonylcobaltate(1--)]
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              757
_journal_page_last               760
_journal_paper_doi               10.1107/S0108270198000900
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Co (C6 H18 N4)2] [Co (C O)4]2'
_chemical_formula_moiety         'C12 H36 Co N8, 2(C4 Co O4)'
_chemical_formula_sum            'C20 H36 Co3 N8 O8'
_chemical_formula_weight         693.36
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.8690(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.88290(10)
_cell_length_b                   12.37550(10)
_cell_length_c                   12.04820(10)
_cell_measurement_reflns_used    7893
_cell_measurement_temperature    208(2)
_cell_measurement_theta_max      29.88
_cell_measurement_theta_min      2.37
_cell_volume                     1465.84(2)
_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 0.942
_diffrn_measurement_device_type  '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  0.046
_diffrn_reflns_av_sigmaI/netI    0.026
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26148
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         29.88
_diffrn_reflns_theta_min         2.37
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.733
_exptl_absorpt_correction_T_max  0.648
_exptl_absorpt_correction_T_min  0.554
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_description       irregular
_exptl_crystal_F_000             714
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.019
_refine_ls_goodness_of_fit_obs   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         3972
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_restrained_S_obs      1.050
_refine_ls_R_factor_all          0.040
_refine_ls_R_factor_gt           0.029
_refine_ls_shift/su_max          -0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0445P)^2^+0.3408P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.078
_refine_ls_wR_factor_obs         .072
_reflns_number_gt                3243
_reflns_number_total             3972
_reflns_threshold_expression     I>2\s(F^2^)
_cod_data_source_file            fr1108.cif
_cod_data_source_block           l13496
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0445P)^2^+0.3408P] 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^)+(0.0445P)^2^+0.3408P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2007339
_cod_database_fobs_code          2007339