Reversible trapping of acid and base vapours into an amphoteric crystalline material.
Braga, D.; Cojazzi, G.; Emiliani, D.; Maini, L.; Grepioni, F.; Chemical communications (Cambridge, England)  (2001) 2272–2273; doi:10.1039/b106984e

data_7125493
_publ_section_title
;
 Reversible trapping of acid and base vapours into an amphoteric
 crystalline material.
;
_journal_issue                   21
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2272
_journal_page_last               2273
_journal_paper_doi               10.1039/b106984e
_journal_year                    2001
_chemical_formula_sum            'C12 H18 Co N O7'
_chemical_formula_weight         347.20
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                68.79(4)
_cell_angle_beta                 89.06(5)
_cell_angle_gamma                69.72(7)
_cell_formula_units_Z            1
_cell_length_a                   6.442(6)
_cell_length_b                   7.007(4)
_cell_length_c                   9.120(4)
_cell_measurement_temperature    223(2)
_cell_volume                     357.2(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1338
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    1.234
_exptl_absorpt_correction_T_max  0.8413
_exptl_absorpt_correction_T_min  0.7874
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             180
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1252
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0508P)^2^+0.2098P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1050
_reflns_number_gt                1038
_reflns_number_total             1252
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b106984e.txt
_cod_data_source_block           '[(C4H5COO)2Co][NH4].3H2O'
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        357.2(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7125493