#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:37:18 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179980 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/74/7027490.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_7027490
loop_
_publ_author_name
'Long, La-Sheng'
'Yang, Shi-Ping'
'Tong, Ye-Xiang'
'Mao, Zong-Wan'
'Chen, Xiao-Ming'
'Ji, Liang-Nian'
_publ_section_title
;
 Synthesis, crystal structures and properties of copper(II) complexes of
 Schiff base derivatives containing imidazole and β-alanine groups
;
_journal_issue                   12
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1999
_journal_paper_doi               10.1039/a903154e
_journal_year                    1999
_chemical_formula_sum            'C8 H12 Cl Cu N3 O7'
_chemical_formula_weight         361.20
_chemical_name_systematic
; 
 ? 
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.793(10)
_cell_length_b                   13.167(8)
_cell_length_c                   7.731(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     1302.3(14)
_computing_cell_refinement       'SHEIXTL-Plus (Sheldrick,1990)'
_computing_data_collection       'SHEIXTL-Plus (Sheldrick,1990)'
_computing_data_reduction        'SHEIXTL-Plus (Sheldrick,1990)'
_computing_molecular_graphics    'Ortep3 for window (Farrugia,1997)'
_computing_publication_material  'SHEIXTL_97 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Siemens R3m'
_diffrn_measurement_method       'ω scan'
_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  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1389
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.22
_diffrn_standards_interval_count 120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.918
_exptl_absorpt_correction_T_max  0.764
_exptl_absorpt_correction_T_min  0.680
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.122
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.10(6)
_refine_ls_extinction_coef       0.0000(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         1378
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max          0.173
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1170P)²+0.0817P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1601
_refine_ls_wR_factor_ref         0.1858
_reflns_number_gt                986
_reflns_number_total             1378
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            903154esup1.cif
_cod_data_source_block           complex_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'orthormbic' was replaced with
'orthorhombic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1170P)^2^+0.0817P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.1170P)^2^+0.0817P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      Pna2(1)
_cod_database_code               7027490
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu -0.09971(5) 0.44317(6) -0.17518(14) 0.04211(18) Uani 1 d . . .
N1 N -0.1694(4) 0.3849(4) -0.3742(9) 0.0483(16) Uani 1 d . . .
N2 N -0.3206(4) 0.3474(4) -0.4968(9) 0.0519(17) Uani 1 d . . .
N3 N -0.2483(3) 0.4620(4) -0.0909(8) 0.0447(15) Uani 1 d . . .
O1 O -0.0485(3) 0.4910(4) 0.0466(7) 0.0492(13) Uani 1 d . . .
O2 O -0.0435(3) 0.5923(4) 0.2731(6) 0.0464(13) Uani 1 d . . .
C1 C -0.1528(6) 0.3444(5) -0.5369(10) 0.054(2) Uani 1 d . . .
H1A H -0.0859 0.3352 -0.5906 0.080 Uiso 1 d R . .
C2 C -0.2447(5) 0.3225(5) -0.6047(12) 0.056(2) Uani 1 d . . .
H2A H -0.2549 0.2907 -0.7151 0.080 Uiso 1 d R . .
C3 C -0.4304(6) 0.3388(8) -0.5279(16) 0.086(3) Uani 1 d . . .
H3A H -0.4416 0.3095 -0.6401 0.080 Uiso 1 d R . .
H3B H -0.4617 0.2963 -0.4413 0.080 Uiso 1 d R . .
H3C H -0.4616 0.4051 -0.5237 0.080 Uiso 1 d R . .
C4 C -0.2719(5) 0.3863(5) -0.3498(10) 0.0436(17) Uani 1 d . . .
C5 C -0.3140(4) 0.4269(4) -0.1999(10) 0.0425(19) Uani 1 d . . .
H5A H -0.3880 0.4291 -0.1797 0.080 Uiso 1 d R . .
C6 C -0.2771(5) 0.5086(7) 0.0660(10) 0.054(2) Uani 1 d . . .
H6A H -0.2773 0.4584 0.1561 0.080 Uiso 1 d R . .
H6B H -0.3465 0.5357 0.0560 0.080 Uiso 1 d R . .
C7 C -0.1998(4) 0.5923(6) 0.1153(10) 0.0452(18) Uani 1 d . . .
H7A H -0.2247 0.6264 0.2170 0.080 Uiso 1 d R . .
H7B H -0.1982 0.6409 0.0228 0.080 Uiso 1 d R . .
C8 C -0.0897(4) 0.5554(5) 0.1469(11) 0.0420(17) Uani 1 d . . .
O1W O -0.1149(4) 0.6182(4) -0.2939(8) 0.0609(16) Uani 1 d . . .
H1WA H -0.1892 0.6289 -0.3454 0.080 Uiso 1 d R . .
H1WB H -0.1156 0.6116 -0.1625 0.080 Uiso 1 d R . .
Cl1 Cl -0.09769(14) 0.16550(14) 0.0041(2) 0.0609(6) Uani 1 d D . .
O3 O -0.1193(9) 0.2692(4) 0.0186(19) 0.156(4) Uani 0.60 d PDU A 1
O4 O -0.0842(8) 0.1447(9) -0.1767(7) 0.156(4) Uani 0.60 d PDU A 1
O5 O 0.0004(5) 0.1399(9) 0.0793(14) 0.156(4) Uani 0.60 d PDU A 1
O6 O -0.1770(5) 0.1031(6) 0.0676(16) 0.156(4) Uani 0.60 d PDU A 1
O3' O -0.0630(9) 0.2653(5) 0.0314(18) 0.146(5) Uani 0.40 d PDU A 2
O4' O -0.2091(4) 0.1679(12) -0.0095(19) 0.146(5) Uani 0.40 d PDU A 2
O5' O -0.0718(10) 0.1019(7) 0.1436(10) 0.146(5) Uani 0.40 d PDU A 2
O6' O -0.0601(9) 0.1285(9) -0.1557(9) 0.146(5) Uani 0.40 d PDU A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu1 N1 100.2(2) 2_564 . yes
O2 Cu1 O1 86.65(19) 2_564 . yes
N1 Cu1 O1 170.4(2) . . yes
O2 Cu1 N3 170.5(2) 2_564 . yes
N1 Cu1 N3 82.6(2) . . yes
O1 Cu1 N3 89.6(2) . . yes
O2 Cu1 O1W 102.80(19) 2_564 . yes
N1 Cu1 O1W 92.2(2) . . yes
O1 Cu1 O1W 93.0(2) . . yes
N3 Cu1 O1W 86.09(19) . . yes
O2 Cu1 O3 89.9(3) 2_564 . yes
N1 Cu1 O3 93.5(3) . . yes
O1 Cu1 O3 79.6(3) . . yes
N3 Cu1 O3 80.9(3) . . yes
O1W Cu1 O3 165.0(3) . . yes
C4 N1 C1 106.7(6) . . ?
C4 N1 Cu1 109.7(5) . . ?
C1 N1 Cu1 143.6(5) . . ?
C2 N2 C4 106.1(6) . . ?
C2 N2 C3 126.6(8) . . ?
C4 N2 C3 127.3(7) . . ?
C5 N3 C6 123.7(5) . . yes
C5 N3 Cu1 111.2(5) . . yes
C6 N3 Cu1 125.2(4) . . yes
C8 O1 Cu1 128.2(4) . . yes
C8 O2 Cu1 121.4(4) . 2_565 yes
C2 C1 N1 108.0(7) . . ?
C1 C2 N2 110.5(8) . . ?
N1 C4 C5 120.7(6) . . ?
N1 C4 N2 108.7(6) . . ?
C5 C4 N2 130.5(6) . . ?
N3 C5 C4 115.8(5) . . ?
N3 C6 C7 111.1(6) . . ?
C8 C7 C6 114.3(6) . . ?
O2 C8 O1 123.1(5) . . ?
O2 C8 C7 116.5(6) . . ?
O1 C8 C7 120.4(6) . . ?
O6 Cl1 O3 113.8(6) . . ?
O3' Cl1 O5' 111.7(7) . . ?
O3' Cl1 O6' 110.3(7) . . ?
O5' Cl1 O6' 112.7(6) . . ?
O6 Cl1 O5 111.0(6) . . ?
O3 Cl1 O5 111.9(7) . . ?
O3' Cl1 O4' 107.8(7) . . ?
O5' Cl1 O4' 107.7(7) . . ?
O6' Cl1 O4' 106.4(7) . . ?
O6 Cl1 O4 108.5(7) . . ?
O3 Cl1 O4 106.7(7) . . ?
O5 Cl1 O4 104.2(6) . . ?
Cl1 O3 Cu1 138.8(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O2 1.933(4) 2_564 yes
Cu1 N1 1.937(6) . yes
Cu1 O1 1.941(5) . yes
Cu1 N3 2.025(5) . yes
Cu1 O1W 2.489(6) . yes
Cu1 O3 2.749(10) . yes
N1 C4 1.324(8) . ?
N1 C1 1.383(10) . ?
N2 C2 1.321(10) . ?
N2 C4 1.394(10) . ?
N2 C3 1.430(10) . ?
N3 C5 1.278(9) . yes
N3 C6 1.408(10) . yes
O1 C8 1.264(9) . ?
O2 C8 1.240(9) . ?
O2 Cu1 1.933(4) 2_565 yes
C1 C2 1.319(10) . ?
C4 C5 1.385(10) . yes
C6 C7 1.529(10) . ?
C7 C8 1.509(8) . ?
Cl1 O6 1.394(7) . ?
Cl1 O3 1.397(6) . ?
Cl1 O3' 1.404(6) . ?
Cl1 O5' 1.405(7) . ?
Cl1 O6' 1.413(7) . ?
Cl1 O5 1.423(6) . ?
Cl1 O4' 1.429(6) . ?
Cl1 O4 1.435(6) . ?
