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_2001156
_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         'C7 H11 N3 O4 Cl2 Cu '
_chemical_formula_sum            'C7 H11 Cl2 Cu N3 O4'
_chemical_formula_weight         335.63
_chemical_name_common            CuBAMP
_chemical_name_systematic
;
 (2,6-diaminomethylpyridine)Cu(II)Chloride Perchorlate
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   17.628(4)
_cell_length_b                   10.1680(10)
_cell_length_c                   6.4960(10)
_cell_measurement_reflns_used    46
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      19.5
_cell_measurement_theta_min      10.5
_cell_volume                     1164.4(3)
_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  0.02
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2674
_diffrn_reflns_reduction_process Lorentz-polorization
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    2.35
_exptl_absorpt_correction_T_max  0.689
_exptl_absorpt_correction_T_min  0.455
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.915
_exptl_crystal_description       plates
_exptl_crystal_F_000             678.46
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.72
_refine_ls_abs_structure_Rogers  0.30(13)
_refine_ls_goodness_of_fit_obs   0.86
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         1354
_refine_ls_R_factor_all          0.032
_refine_ls_R_factor_obs          0.032
_refine_ls_shift/esd_max         0.115
_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         0.049
_refine_ls_wR_factor_obs         0.049
_reflns_number_observed          2493
_reflns_number_total             2674
_reflns_observed_criterion       'Inet > 2.5\s(Inet)'
_cod_data_source_file            mu1032.cif
_cod_data_source_block           mu1032_structure_6_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:

'_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        'C7 H11 Cl2 Cu1 N3 O4 '
_cod_database_code               2001156