#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/11/2001156.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001156
loop_
_publ_author_name
'Bonhôte, P.'
'Ferigo, M.'
'Stoeckli-Evans, H.'
'Marty, W.'
_publ_section_title
;
 Structures of 2,6-bis(aminomethyl)pyridine (bamp) complexes of FeII,
 NiII, ZnII, MnII, CoIII and CuII
;
_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       'ω/θ 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/[σ²(F) + 0.0030F²]'
_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
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,z
-x,-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
Cu 0.03416(19) 0.0211(2) 0.0401(2) -0.00005(11) -0.00001(19) -0.00157(15) Cu
Cl1 0.0602(6) 0.0248(3) 0.0513(5) 0.0051(3) -0.0010(4) -0.0053(3) Cl
N1 0.0318(10) 0.0207(10) 0.0265(11) -0.0013(8) 0.0007(10) -0.0006(10) N
N2 0.0323(12) 0.0347(12) 0.0577(17) 0.0021(10) 0.0004(14) -0.0017(16) N
N3 0.0387(14) 0.0300(13) 0.0485(18) -0.0080(9) -0.0040(13) -0.0022(14) N
C1 0.0334(12) 0.0266(12) 0.0230(11) -0.0039(9) 0.0011(12) 0.0010(11) C
C2 0.0454(13) 0.0277(13) 0.0280(11) -0.0090(11) 0.0018(13) 0.0007(13) C
C3 0.0512(15) 0.0236(12) 0.0307(12) 0.0047(11) 0.0043(15) 0.0024(12) C
C4 0.0420(13) 0.0326(13) 0.0301(11) 0.0067(11) -0.0007(15) 0.0014(13) C
C5 0.0330(12) 0.0286(11) 0.0268(12) 0.0010(10) -0.0002(11) 0.0021(13) C
C6 0.0322(12) 0.0346(14) 0.0456(16) -0.0017(11) 0.0001(16) 0.0028(15) C
C7 0.0298(12) 0.0357(14) 0.0413(16) -0.0019(11) -0.0016(13) -0.0008(14) C
Cl2 0.0318(3) 0.0379(3) 0.0415(4) -0.0003(2) -0.0008(3) -0.0001(4) Cl
O1 0.119(4) 0.079(3) 0.061(2) -0.012(3) -0.001(2) -0.024(2) O
O2 0.091(3) 0.205(6) 0.110(3) -0.097(4) 0.008(4) -0.021(5) O
O3 0.157(4) 0.164(5) 0.083(3) -0.120(4) 0.014(3) 0.003(4) O
O4 0.116(3) 0.068(2) 0.065(2) 0.001(2) -0.033(2) -0.0145(19) O
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cu 0.99403(2) 0.37910(3) 0.59397 2.509(16)
Cl1 0.97211(6) 0.59259(8) 0.6536(2) 3.58(3)
N1 1.01150(10) 0.1920(2) 0.5737(5) 2.08(8)
N2 0.8850(2) 0.3204(3) 0.5703(7) 3.28(11)
N3 1.1064(2) 0.3797(2) 0.6487(6) 3.09(11)
C1 0.9524(2) 0.1090(3) 0.5742(5) 2.18(9)
C2 0.9640(2) -0.0252(3) 0.5718(5) 2.66(10)
C3 1.0376(2) -0.0714(3) 0.5719(6) 2.78(11)
C4 1.0991(2) 0.0159(3) .5710(6) 2.76(10)
C5 1.0836(2) 0.1490(3) 0.5724(5) 2.33(10)
C6 0.8758(2) 0.1757(3) 0.5779(7) 2.96(11)
C7 1.1412(2) 0.2578(3) 0.5640(6) 2.81(11)
Cl2 0.73967(4) 0.84714(7) 0.56688(17) 2.93(3)
O1 0.7364(3) 0.9346 0.3944(7) 6.9(2)
O2 0.6679(3) 0.7921(7) 0.5796(11) 10.7(3)
O3 0.7969(3) 0.7551(7) 0.5397(9) 10.6(3)
O4 0.7535(3) 0.9196(4) 0.7510(7) 6.54(19)
H2 0.919(2) -0.090(3) 0.560(6) 1.8(6)
H3 1.039(3) -0.163(4) 0.573(8) 3.7(9)
H4 1.157(2) -0.030(4) 0.563(8) 3.5(8)
H6A 0.847(3) 0.154(4) 0.466(8) 3.1(9)
H6B 0.851(2) 0.154(4) 0.708(6) 2.4(7)
H7A 1.181(2) 0.239(4) 0.618(6) 2.6(7)
H7B 1.152(2) 0.280(4) 0.432(7) 3.6(8)
H2A 0.851(3) 0.357(4) 0.631(8) 3.6(9)
H2B 0.881(3) 0.338(5) 0.446(10) 4.8(13)
H3A 1.123(2) 0.441(5) 0.554(8) 3.4(8)
H3B 1.113(3) 0.383(4) 0.769(10) 4.0(10)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0.002 0.002 'International Tables Vol. IV Table 2.2B'
H ? 0.000 0.000 'International Tables Vol. IV Table 2.2B'
N ? 0.004 0.003 'International Tables Vol. IV Table 2.2B'
O ? 0.008 0.006 'International Tables Vol. IV Table 2.2B'
Cl ? 0.132 0.159 'International Tables Vol. IV Table 2.2B'
Cu ? 0.263 1.266 'International Tables Vol. IV Table 2.2B'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
0 2 0
1 2 3
0 0 8
4 0 0
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1 Cu Cl1 ? ? ? 96.24(4) no
Cl1 Cu N1 ? ? ? 173.88(9) no
Cl1 Cu N2 ? ? ? 97.78(9) no
Cl1 Cu N3 ? ? ? 97.85(8) no
Cl1 Cu N1 ? ? ? 89.87(9) no
Cl1 Cu N2 ? ? ? 98.54(14) no
Cl1 Cu N3 ? ? ? 88.39(11) no
N1 Cu N2 ? ? ? 81.69(10) ?
N1 Cu N3 ? ? ? 81.84(10) ?
N2 Cu N3 ? ? ? 162.10(12) ?
Cu Cl1 Cu ? ? ? 103.21(4) ?
Cu N1 C1 ? ? ? 119.72(18) ?
Cu N1 C5 ? ? ? 118.13(18) ?
C1 N1 C5 ? ? ? 122.0(3) ?
Cu N2 C6 ? ? ? 113.27(19) ?
Cu N3 C7 ? ? ? 109.79(19) ?
N1 C1 C2 ? ? ? 120.5(3) ?
N1 C1 C6 ? ? ? 114.4(2) ?
C2 C1 C6 ? ? ? 125.2(3) ?
C1 C2 C3 ? ? ? 118.4(3) ?
C2 C3 C4 ? ? ? 120.7(3) ?
C3 C4 C5 ? ? ? 117.9(3) ?
N1 C5 C4 ? ? ? 120.4(3) ?
N1 C5 C7 ? ? ? 113.6(2) ?
C4 C5 C7 ? ? ? 125.9(3) ?
N2 C6 C1 ? ? ? 110.3(2) ?
N3 C7 C5 ? ? ? 108.6(3) ?
O1 Cl2 O2 ? ? ? 105.1(4) ?
O1 Cl2 O3 ? ? ? 110.4(3) ?
O1 Cl2 O4 ? ? ? 110.0(3) ?
O2 Cl2 O3 ? ? ? 113.5(5) ?
O2 Cl2 O4 ? ? ? 108.4(4) ?
O3 Cl2 O4 ? ? ? 109.4(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cu Cl1 2.2387(9)
Cu Cl1 2.9363(13)
Cu N1 1.932(3)
Cu N2 2.019(3)
Cu N3 2.012(3)
Cl1 Cu 2.9363(13)
N1 C1 1.341(3)
N1 C5 1.344(3)
N2 C6 1.481(4)
N3 C7 1.489(4)
C1 C2 1.380(4)
C1 C6 1.511(4)
C2 C3 1.381(4)
C3 C4 1.401(5)
C4 C5 1.381(4)
C5 C7 1.503(4)
Cl2 O1 1.431(4)
Cl2 O2 1.385(4)
Cl2 O3 1.387(4)
Cl2 O4 1.426(4)
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
