Cobalt(III) Complexes of [35]Adamanzane, 1,5,9,13-Tetraazabicyclo[7.7.3]nonadecane. Report of an Inert, Chelate Hydrogen Carbonate Ion
Louise Broge; Inger Søtofte; Carl Erik Olsen; Johan Springborg; Inorganic Chemistry 40 (2001) 3124–3129; doi:10.1021/ic001208o

data_4319854
_publ_section_title
;
 Cobalt(III) Complexes of [35]Adamanzane,
 1,5,9,13-Tetraazabicyclo[7.7.3]nonadecane. Report of an Inert, Chelate
 Hydrogen Carbonate Ion
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3124
_journal_page_last               3129
_journal_paper_doi               10.1021/ic001208o
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C16 H35 Br4 Co N4 O4 Zn'
_chemical_formula_weight         791.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 103.06(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.919(2)
_cell_length_b                   15.782(3)
_cell_length_c                   9.021(2)
_cell_measurement_temperature    120(2)
_cell_volume                     1236.9(5)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_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  0.0677
_diffrn_reflns_av_sigmaI/netI    0.1090
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8662
_diffrn_reflns_theta_max         29.61
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    8.130
_exptl_crystal_density_diffrn    2.125
_exptl_crystal_F_000             776
_refine_diff_density_max         1.497
_refine_diff_density_min         -2.482
_refine_diff_density_rms         0.269
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.003
_refine_ls_goodness_of_fit_obs   1.070
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         4501
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.003
_refine_ls_restrained_S_obs      1.070
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_obs          0.0667
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0873P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1640
_refine_ls_wR_factor_obs         0.1526
_reflns_number_observed          3435
_reflns_number_total             4501
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic001208o_2.cif
_cod_data_source_block           IC001208O-2a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0873P)^2^+0.0000P] 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^)+(0.0873P)^2^+0.0000P] 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        1237.0(4)
_cod_database_code               4319854