#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:51:43 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179767 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/63/7006341.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7006341
loop_
_publ_author_name
'Ismayilov, Rayyat H.'
'Wang, Wen-Zhen'
'Lee, Gene-Hsiang'
'Peng, Shie-Ming'
_publ_section_title
;
 One-, two- and three-dimensional Cu(II) complexes built via new
 oligopyrazinediamine ligands: from antiferromagnetic to ferromagnetic
 coupling.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              478
_journal_page_last               491
_journal_paper_doi               10.1039/b507485a
_journal_year                    2006
_chemical_formula_sum            'C17 H21 Cl2 Cu N6 O10'
_chemical_formula_weight         603.84
_chemical_name_systematic
;
?
;
_space_group_IT_number           54
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2ac'
_symmetry_space_group_name_H-M   'P c c a'
_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                   20.9474(4)
_cell_length_b                   8.1081(2)
_cell_length_c                   13.7728(3)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.00
_cell_volume                     2339.22(9)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω scans'
_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  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15499
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    1.229
_exptl_absorpt_correction_T_max  0.776
_exptl_absorpt_correction_T_min  0.644
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2691
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0822P)²+2.1987P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1438
_reflns_number_gt                1951
_reflns_number_total             2691
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b507485a.txt
_cod_data_source_block           ic10693
_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 
;
_cod_original_sg_symbol_H-M      Pcca
_cod_database_code               7006341
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x, -y, z-1/2'
'-x-1/2, y, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 0.2500 1.0000 0.58126(3) 0.02163(19) Uani 1 2 d S . .
O1 O 0.32100(11) 0.7713(3) 0.58535(15) 0.0385(6) Uani 1 1 d . . .
H1A H 0.3011 0.6903 0.5536 0.058 Uiso 1 1 d . . .
N1 N 0.17834(11) 0.8363(3) 0.57799(15) 0.0242(5) Uani 1 1 d . . .
N2 N 0.13951(12) 0.9468(4) 0.43074(17) 0.0286(6) Uani 1 1 d . . .
H2A H 0.1053 0.9933 0.4058 0.034 Uiso 1 1 calc R . .
N3 N 0.2500 1.0000 0.4350(2) 0.0228(7) Uani 1 2 d S . .
N4 N 0.2500 1.0000 0.2328(2) 0.0216(7) Uani 1 2 d S . .
C1 C 0.16975(15) 0.7246(4) 0.65024(19) 0.0297(7) Uani 1 1 d . . .
H1B H 0.2043 0.7036 0.6931 0.036 Uiso 1 1 calc R . .
C2 C 0.11405(17) 0.6409(5) 0.6644(2) 0.0379(8) Uani 1 1 d . . .
H2B H 0.1106 0.5625 0.7154 0.045 Uiso 1 1 calc R . .
C3 C 0.06199(17) 0.6714(5) 0.6035(2) 0.0413(9) Uani 1 1 d . . .
C4 C 0.07170(15) 0.7757(4) 0.5262(2) 0.0356(8) Uani 1 1 d . . .
H4A H 0.0382 0.7956 0.4813 0.043 Uiso 1 1 calc R . .
C5 C 0.13059(14) 0.8523(4) 0.51383(19) 0.0255(6) Uani 1 1 d . . .
C6 C 0.19618(14) 0.9752(4) 0.3837(2) 0.0240(6) Uani 1 1 d . . .
C7 C 0.19629(15) 0.9756(4) 0.2825(2) 0.0253(6) Uani 1 1 d . . .
H7A H 0.1574 0.9582 0.2485 0.030 Uiso 1 1 calc R . .
C8 C -0.0022(2) 0.5941(7) 0.6212(3) 0.0673(14) Uani 1 1 d . . .
H8A H -0.0245 0.5796 0.5592 0.101 Uiso 1 1 calc R . .
H8B H -0.0275 0.6658 0.6636 0.101 Uiso 1 1 calc R . .
H8C H 0.0035 0.4865 0.6524 0.101 Uiso 1 1 calc R . .
C9 C 0.3801(5) 0.7460(14) 0.5659(10) 0.101(4) Uani 0.50 1 d P . .
H9A H 0.3923 0.6354 0.5878 0.151 Uiso 0.50 1 calc PR . .
H9B H 0.4063 0.8284 0.5995 0.151 Uiso 0.50 1 calc PR . .
H9C H 0.3869 0.7550 0.4957 0.151 Uiso 0.50 1 calc PR . .
Cl1 Cl 0.5000 0.8992(2) 0.7500 0.0814(6) Uani 1 2 d S . .
O2 O 0.5176(5) 0.979(2) 0.6747(8) 0.092(4) Uani 0.50 1 d P . .
O3 O 0.4599(5) 1.0223(19) 0.8005(12) 0.102(4) Uani 0.50 1 d P . .
O4 O 0.4558(4) 0.7786(10) 0.7668(7) 0.097(3) Uani 0.50 1 d P . .
O5 O 0.5522(3) 0.8494(16) 0.8316(10) 0.151(6) Uani 0.50 1 d P . .
Cl2 Cl 0.2500 0.5000 0.39161(10) 0.0506(4) Uani 1 2 d S . .
O6 O 0.2500 0.5000 0.4952(3) 0.0746(16) Uani 1 2 d S . .
O7 O 0.3062(8) 0.419(2) 0.3520(12) 0.188(9) Uani 0.50 1 d P . .
O8 O 0.2352(5) 0.6371(9) 0.3494(5) 0.066(2) Uani 0.50 1 d P . .
O9 O 0.2010(6) 0.3680(11) 0.3773(8) 0.128(4) Uani 0.50 1 d P . .
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
N1 Cu N1 177.42(12) . 2_575 ?
N1 Cu N3 88.71(6) . . ?
N1 Cu N3 88.71(6) 2_575 . ?
N1 Cu N4 91.29(6) . 7_576 ?
N1 Cu N4 91.29(6) 2_575 7_576 ?
N3 Cu N4 180.000(1) . 7_576 ?
N1 Cu O1 92.79(10) . 2_575 ?
N1 Cu O1 87.28(10) 2_575 2_575 ?
N3 Cu O1 91.36(5) . 2_575 ?
N4 Cu O1 88.64(5) 7_576 2_575 ?
N1 Cu O1 87.28(10) . . ?
N1 Cu O1 92.79(10) 2_575 . ?
N3 Cu O1 91.36(5) . . ?
N4 Cu O1 88.64(5) 7_576 . ?
O1 Cu O1 177.29(10) 2_575 . ?
C9 O1 Cu 136.3(6) . . ?
C5 N1 C1 116.7(2) . . ?
C5 N1 Cu 120.62(19) . . ?
C1 N1 Cu 121.65(19) . . ?
C6 N2 C5 126.7(3) . . ?
C6 N3 C6 116.7(3) . 2_575 ?
C6 N3 Cu 121.67(17) . . ?
C6 N3 Cu 121.67(17) 2_575 . ?
C7 N4 C7 118.1(3) . 2_575 ?
C7 N4 Cu 120.96(17) . 7_575 ?
C7 N4 Cu 120.96(17) 2_575 7_575 ?
N1 C1 C2 123.4(3) . . ?
C1 C2 C3 119.6(3) . . ?
C4 C3 C2 117.3(3) . . ?
C4 C3 C8 121.0(3) . . ?
C2 C3 C8 121.8(3) . . ?
C3 C4 C5 120.1(3) . . ?
N1 C5 N2 119.7(2) . . ?
N1 C5 C4 122.5(3) . . ?
N2 C5 C4 117.8(3) . . ?
N3 C6 N2 120.1(3) . . ?
N3 C6 C7 121.6(3) . . ?
N2 C6 C7 118.3(3) . . ?
N4 C7 C6 121.1(3) . . ?
O2 Cl1 O2 119.4(15) 3_656 . ?
O2 Cl1 O4 91.6(8) 3_656 . ?
O2 Cl1 O4 134.0(7) . . ?
O2 Cl1 O4 134.0(7) 3_656 3_656 ?
O2 Cl1 O4 91.6(8) . 3_656 ?
O4 Cl1 O4 88.7(7) . 3_656 ?
O2 Cl1 O3 27.4(7) 3_656 . ?
O2 Cl1 O3 101.9(6) . . ?
O4 Cl1 O3 91.1(7) . . ?
O4 Cl1 O3 161.4(7) 3_656 . ?
O2 Cl1 O3 101.9(6) 3_656 3_656 ?
O2 Cl1 O3 27.4(7) . 3_656 ?
O4 Cl1 O3 161.4(8) . 3_656 ?
O4 Cl1 O3 91.1(7) 3_656 3_656 ?
O3 Cl1 O3 95.1(12) . 3_656 ?
O2 Cl1 O5 119.7(5) 3_656 3_656 ?
O2 Cl1 O5 75.9(7) . 3_656 ?
O4 Cl1 O5 58.7(6) . 3_656 ?
O4 Cl1 O5 99.3(6) 3_656 3_656 ?
O3 Cl1 O5 96.4(7) . 3_656 ?
O3 Cl1 O5 103.0(8) 3_656 3_656 ?
O2 Cl1 O5 75.9(7) 3_656 . ?
O2 Cl1 O5 119.7(5) . . ?
O4 Cl1 O5 99.3(6) . . ?
O4 Cl1 O5 58.7(5) 3_656 . ?
O3 Cl1 O5 103.0(8) . . ?
O3 Cl1 O5 96.4(7) 3_656 . ?
O5 Cl1 O5 151.1(10) 3_656 . ?
O3 O2 Cl1 93(2) 3_656 . ?
O3 O2 O5 153(2) 3_656 3_656 ?
Cl1 O2 O5 60.7(7) . 3_656 ?
O2 O3 Cl1 59.5(18) 3_656 . ?
Cl1 O4 O5 69.2(5) . 3_656 ?
O4 O5 Cl1 52.1(4) 3_656 . ?
O4 O5 O2 95.2(6) 3_656 3_656 ?
Cl1 O5 O2 43.4(4) . 3_656 ?
O8 Cl2 O8 126.5(7) 2_565 . ?
O8 Cl2 O6 116.7(3) 2_565 . ?
O8 Cl2 O6 116.7(3) . . ?
O8 Cl2 O7 114.5(5) 2_565 2_565 ?
O8 Cl2 O7 41.2(7) . 2_565 ?
O6 Cl2 O7 112.0(7) . 2_565 ?
O8 Cl2 O7 41.2(7) 2_565 . ?
O8 Cl2 O7 114.5(5) . . ?
O6 Cl2 O7 112.0(7) . . ?
O7 Cl2 O7 136.0(14) 2_565 . ?
O8 Cl2 O9 59.4(5) 2_565 . ?
O8 Cl2 O9 113.0(5) . . ?
O6 Cl2 O9 97.6(4) . . ?
O7 Cl2 O9 73.7(7) 2_565 . ?
O7 Cl2 O9 100.5(9) . . ?
O8 Cl2 O9 113.0(5) 2_565 2_565 ?
O8 Cl2 O9 59.4(5) . 2_565 ?
O6 Cl2 O9 97.6(4) . 2_565 ?
O7 Cl2 O9 100.5(9) 2_565 2_565 ?
O7 Cl2 O9 73.7(7) . 2_565 ?
O9 Cl2 O9 164.9(8) . 2_565 ?
O8 O7 Cl2 60.4(7) 2_565 . ?
O8 O7 O9 112.6(12) 2_565 2_565 ?
Cl2 O7 O9 54.2(5) . 2_565 ?
O7 O8 Cl2 78.3(9) 2_565 . ?
O7 O8 O9 145.7(12) 2_565 2_565 ?
Cl2 O8 O9 67.6(5) . 2_565 ?
O8 O9 Cl2 53.0(4) 2_565 . ?
O8 O9 O7 93.3(8) 2_565 2_565 ?
Cl2 O9 O7 52.1(5) . 2_565 ?
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
Cu N1 2.004(2) . ?
Cu N1 2.004(2) 2_575 ?
Cu N3 2.015(3) . ?
Cu N4 2.086(3) 7_576 ?
Cu O1 2.378(2) 2_575 ?
Cu O1 2.378(2) . ?
O1 C9 1.284(11) . ?
N1 C5 1.341(4) . ?
N1 C1 1.358(4) . ?
N2 C6 1.372(4) . ?
N2 C5 1.390(4) . ?
N3 C6 1.346(3) . ?
N3 C6 1.346(3) 2_575 ?
N4 C7 1.332(3) . ?
N4 C7 1.332(3) 2_575 ?
N4 Cu 2.086(3) 7_575 ?
C1 C2 1.363(5) . ?
C2 C3 1.398(5) . ?
C3 C4 1.374(5) . ?
C3 C8 1.504(5) . ?
C4 C5 1.392(4) . ?
C6 C7 1.393(4) . ?
Cl1 O2 1.275(12) 3_656 ?
Cl1 O2 1.275(12) . ?
Cl1 O4 1.367(8) . ?
Cl1 O4 1.367(8) 3_656 ?
Cl1 O3 1.478(13) . ?
Cl1 O3 1.478(13) 3_656 ?
Cl1 O5 1.620(8) 3_656 ?
Cl1 O5 1.620(8) . ?
O2 O3 0.682(14) 3_656 ?
O2 O5 1.801(14) 3_656 ?
O3 O2 0.682(14) 3_656 ?
O4 O5 1.481(15) 3_656 ?
O5 O4 1.481(15) 3_656 ?
O5 O2 1.801(14) 3_656 ?
Cl2 O8 1.293(6) 2_565 ?
Cl2 O8 1.293(6) . ?
Cl2 O6 1.427(4) . ?
Cl2 O7 1.455(11) 2_565 ?
Cl2 O7 1.455(11) . ?
Cl2 O9 1.495(8) . ?
Cl2 O9 1.495(8) 2_565 ?
O7 O8 0.979(17) 2_565 ?
O7 O9 1.770(18) 2_565 ?
O8 O7 0.979(17) 2_565 ?
O8 O9 1.392(13) 2_565 ?
O9 O8 1.392(13) 2_565 ?
O9 O7 1.770(18) 2_565 ?
