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_2001151
_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 H25.33 N6 O1.67 Cl2 Fe '
_chemical_formula_sum            'C14 H25.33 Cl2 Fe N6 O1.67'
_chemical_formula_weight         431.14
_chemical_name_common            FeBAMP
_chemical_name_systematic
;
 Bis(2,6-diaminomethylpyridine)Fe(II)Dichloride . 1.67Hydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 92.210(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            12
_cell_length_a                   16.5620(10)
_cell_length_b                   9.7040(10)
_cell_length_c                   36.591(2)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      9
_cell_volume                     5876.4(8)
_computing_data_reduction
'NRCVAX DATRD2 (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_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  0.015
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5741
_diffrn_reflns_reduction_process Lorentz-polarization
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.07
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_description       rods
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.24
_refine_ls_goodness_of_fit_obs   0.74
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         3548
_refine_ls_R_factor_all          0.029
_refine_ls_R_factor_obs          0.029
_refine_ls_shift/esd_max         0.091
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0034F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.046
_refine_ls_wR_factor_obs         0.049
_reflns_number_observed          3548
_reflns_number_total             4993
_reflns_observed_criterion       Inet>2.5\s(Inet)
_cod_data_source_file            mu1032.cif
_cod_data_source_block           mu1032_structure_1_of_6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Bij' was replaced with
'Bani' value 38 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 'Monoclinic' changed to 'monoclinic'
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) + 0.0034F^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) +
0.0034F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_original_formula_sum        'C14 H25.33 N6 O1.67 Cl2 Fe '
_cod_database_code               2001151