#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:37:47 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179757 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/53/7005309.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_7005309
loop_
_publ_author_name
'Ismayilov, Rayyat Huseyn'
'Wang, Wen-Zhen'
'Lee, Gene-Hsiang'
'Wang, Rui-Ren'
'Liu, Isiah Po-Chun'
'Yeh, Chen-Yu'
'Peng, Shie-Ming'
_publ_section_title
;
 New versatile ligand family, pyrazine-modulated
 oligo-alpha-pyridylamino ligands, from coordination polymer to
 extended metal atom chains.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2898
_journal_page_last               2907
_journal_paper_doi               10.1039/b700533d
_journal_year                    2007
_chemical_formula_sum            'C16 H22 Cl2 Cu N10 O12'
_chemical_formula_weight         680.88
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b 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                   15.1795(4)
_cell_length_b                   10.8102(3)
_cell_length_c                   15.3382(4)
_cell_measurement_reflns_used    3900
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.37
_cell_measurement_theta_min      2.67
_cell_volume                     2516.90(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2216
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    1.163
_exptl_absorpt_correction_T_max  0.8925
_exptl_absorpt_correction_T_min  0.8179
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1388
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2216
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0343
_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)+(0.0421P)²+3.1038P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0973
_reflns_number_gt                1768
_reflns_number_total             2216
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b700533d.txt
_cod_data_source_block           i6511
_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:

'_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 
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7005309
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
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 0.0000 -0.5000 0.0000 0.02712(16) Uani 1 2 d S . .
O1 O -0.01516(16) -0.2937(2) -0.04673(14) 0.0510(6) Uani 1 1 d . . .
H1B H -0.0038 -0.2671 -0.0948 0.076 Uiso 1 1 d R . .
H1A H -0.0088 -0.2475 -0.0052 0.076 Uiso 1 1 d R . .
N1 N -0.00490(13) -0.4449(2) 0.12546(14) 0.0280(5) Uani 1 1 d . . .
N2 N 0.00056(17) -0.3442(3) 0.29245(16) 0.0442(7) Uani 1 1 d . . .
N3 N -0.14047(14) -0.3435(2) 0.10360(14) 0.0325(5) Uani 1 1 d . . .
H3 H -0.1621 -0.2701 0.1062 0.039 Uiso 1 1 calc R . .
N4 N 0.13395(16) -0.4860(2) -0.00816(13) 0.0281(5) Uani 1 1 d . . .
N5 N 0.31681(18) -0.4938(2) 0.00414(17) 0.0437(7) Uani 1 1 d . . .
C1 C -0.06777(17) -0.3693(2) 0.15402(17) 0.0291(6) Uani 1 1 d . . .
C2 C -0.0628(2) -0.3172(3) 0.23765(18) 0.0379(7) Uani 1 1 d . . .
H2 H -0.1060 -0.2614 0.2548 0.045 Uiso 1 1 calc R . .
C3 C 0.0607(2) -0.4268(3) 0.26489(19) 0.0428(7) Uani 1 1 d . . .
H3A H 0.1052 -0.4513 0.3028 0.051 Uiso 1 1 calc R . .
C4 C 0.05843(19) -0.4756(3) 0.18336(18) 0.0352(7) Uani 1 1 d . . .
H4 H 0.1017 -0.5318 0.1669 0.042 Uiso 1 1 calc R . .
C5 C 0.18097(18) -0.5721(3) -0.04910(16) 0.0292(6) Uani 1 1 d . . .
C6 C 0.27258(19) -0.5774(3) -0.03955(18) 0.0374(7) Uani 1 1 d . . .
H6 H 0.3031 -0.6425 -0.0651 0.045 Uiso 1 1 calc R . .
C7 C 0.2698(2) -0.4008(3) 0.03932(19) 0.0415(7) Uani 1 1 d . . .
H7 H 0.2992 -0.3372 0.0680 0.050 Uiso 1 1 calc R . .
C8 C 0.18074(19) -0.3978(3) 0.03391(18) 0.0349(6) Uani 1 1 d . . .
H8 H 0.1507 -0.3327 0.0601 0.042 Uiso 1 1 calc R . .
Cl Cl -0.29244(5) -0.11763(7) 0.25575(5) 0.0420(2) Uani 1 1 d . . .
O11 O -0.2708(2) -0.1750(3) 0.17591(18) 0.0991(12) Uani 1 1 d . . .
O12 O -0.2443(2) -0.1717(3) 0.32530(16) 0.0753(8) Uani 1 1 d . . .
O13 O -0.2704(2) 0.0099(2) 0.25149(19) 0.0769(9) Uani 1 1 d . . .
O14 O -0.38410(19) -0.1239(3) 0.2690(2) 0.1014(11) Uani 1 1 d . . .
O21 O 0.4860(2) -0.6051(3) 0.0705(2) 0.0926(10) Uani 1 1 d . . .
H21A H 0.4502 -0.5566 0.0279 0.139 Uiso 1 1 d R . .
H21B H 0.4641 -0.6135 0.1176 0.139 Uiso 1 1 d R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 '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'
O O 0.0106 0.0060 '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'
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'
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 180.00(4) . 5_545 ?
N1 Cu N4 94.21(8) . . ?
N1 Cu N4 85.79(8) 5_545 . ?
N1 Cu N4 85.79(8) . 5_545 ?
N1 Cu N4 94.21(8) 5_545 5_545 ?
N4 Cu N4 180.0 . 5_545 ?
N1 Cu O1 90.40(9) . . ?
N1 Cu O1 89.60(9) 5_545 . ?
N4 Cu O1 90.49(8) . . ?
N4 Cu O1 89.51(8) 5_545 . ?
N1 Cu O1 89.60(9) . 5_545 ?
N1 Cu O1 90.40(9) 5_545 5_545 ?
N4 Cu O1 89.51(8) . 5_545 ?
N4 Cu O1 90.49(8) 5_545 5_545 ?
O1 Cu O1 180.00(10) . 5_545 ?
C1 N1 C4 116.4(2) . . ?
C1 N1 Cu 121.48(18) . . ?
C4 N1 Cu 121.93(18) . . ?
C2 N2 C3 116.4(3) . . ?
C1 N3 C5 124.3(2) . 5_545 ?
C5 N4 C8 115.9(2) . . ?
C5 N4 Cu 120.74(18) . . ?
C8 N4 Cu 123.06(18) . . ?
C6 N5 C7 116.7(3) . . ?
N1 C1 N3 121.0(2) . . ?
N1 C1 C2 120.6(3) . . ?
N3 C1 C2 118.4(2) . . ?
N2 C2 C1 122.5(3) . . ?
N2 C3 C4 122.0(3) . . ?
N1 C4 C3 121.9(3) . . ?
N4 C5 N3 120.6(2) . 5_545 ?
N4 C5 C6 120.8(3) . . ?
N3 C5 C6 118.6(2) 5_545 . ?
N5 C6 C5 122.3(3) . . ?
N5 C7 C8 121.5(3) . . ?
N4 C8 C7 122.4(3) . . ?
O14 Cl O11 109.6(2) . . ?
O14 Cl O12 112.3(2) . . ?
O11 Cl O12 110.58(17) . . ?
O14 Cl O13 106.6(2) . . ?
O11 Cl O13 109.4(2) . . ?
O12 Cl O13 108.28(18) . . ?
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 2.016(2) . ?
Cu N1 2.016(2) 5_545 ?
Cu N4 2.043(2) . ?
Cu N4 2.043(2) 5_545 ?
Cu O1 2.354(2) . ?
Cu O1 2.354(2) 5_545 ?
N1 C1 1.330(3) . ?
N1 C4 1.350(3) . ?
N2 C2 1.310(4) . ?
N2 C3 1.345(4) . ?
N3 C1 1.376(3) . ?
N3 C5 1.381(3) 5_545 ?
N4 C5 1.331(3) . ?
N4 C8 1.353(4) . ?
N5 C6 1.310(4) . ?
N5 C7 1.345(4) . ?
C1 C2 1.403(4) . ?
C3 C4 1.358(4) . ?
C5 N3 1.381(3) 5_545 ?
C5 C6 1.399(4) . ?
C7 C8 1.355(4) . ?
Cl O14 1.408(3) . ?
Cl O11 1.411(3) . ?
Cl O12 1.419(3) . ?
Cl O13 1.420(3) . ?
