Structures of 2,6-bis(aminomethyl)pyridine (bamp) complexes of Fe^II^, Ni^II^, Zn^II^, Mn^II^, Co^III^ and Cu^II^
Bonhôte, P.; Ferigo, M.; Stoeckli-Evans, H.; Marty, W.; Acta Crystallographica Section C 49 (1993) 2102–2107; doi:10.1107/S010827019300424X

data_2001155
_publ_section_title
;
 Structures of 2,6-bis(aminomethyl)pyridine (bamp) complexes of Fe^II^,
 Ni^II^, Zn^II^, Mn^II^, Co^III^ and Cu^II^
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2102
_journal_page_last               2107
_journal_paper_doi               10.1107/S010827019300424X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C14 H22 N6 O0.50 Cl3 Co '
_chemical_formula_sum            'C14 H22 Cl3 Co N6 O0.5'
_chemical_formula_weight         447.66
_chemical_name_common            CoBAMP
_chemical_name_systematic
;
 Bis(2,6-diaminomethylpyridine)Co(III)Trichloride Hemihydrate
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   8.758(2)
_cell_length_b                   26.749(5)
_cell_length_c                   17.320(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      9
_cell_volume                     4057.5(14)
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Stoe AED2 four-circle'
_diffrn_measurement_method       '\w/\q scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.05
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4667
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        6.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.26
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1846
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.23
_refine_diff_density_min         -0.80
_refine_ls_goodness_of_fit_obs   1.83
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         2679
_refine_ls_R_factor_all          0.072
_refine_ls_R_factor_obs          0.072
_refine_ls_shift/esd_max         0.007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0030F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.117
_refine_ls_wR_factor_obs         0.117
_reflns_number_observed          2679
_reflns_number_total             4667
_reflns_observed_criterion       'Inet > 4.0\s(Inet)'
_cod_data_source_file            mu1032.cif
_cod_data_source_block           mu1032_structure_5_of_6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 26 times.

'_refine_ls_matrix_type' tag value
'full-matrix' was replaced with 'full' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.0030F^2^]' 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^(F) +
0.0030F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C14 H22 N6 O0.50 Cl3 Co '
_cod_database_code               2001155