#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:15:54 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179683 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/05/7000535.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_7000535
loop_
_publ_author_name
'Paital, Alok Ranjan'
'Mandal, Debashree'
'Huang, Xiaoying'
'Li, Jing'
'Aromí, Guillem'
'Ray, Debashis'
_publ_section_title
;
 Structure and dimensionality of coordination complexes correlated to
 piperazine conformation: from discrete [CuII2] and [CuII4] complexes
 to a μ1,3-N3− bridged [CuII2]n chain
;
_journal_issue                   8
_journal_name_full               'Dalton Transactions'
_journal_page_first              1352
_journal_paper_doi               10.1039/b814681k
_journal_year                    2009
_chemical_formula_sum            'C28 H40 Cu2 N8 O10'
_chemical_formula_weight         775.76
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.85(4)
_cell_angle_beta                 106.33(4)
_cell_angle_gamma                91.70(4)
_cell_formula_units_Z            2
_cell_length_a                   8.517(2)
_cell_length_b                   9.409(5)
_cell_length_c                   10.910(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.96
_cell_measurement_theta_min      2
_cell_volume                     814.0(6)
_computing_data_collection       CAD4
_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  CAD4
_diffrn_measurement_method       /W-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    0.0826
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2852
_diffrn_reflns_theta_full        24.96
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         2.00
_diffrn_standards_interval_time  60
_diffrn_standards_number         25
_exptl_absorpt_coefficient_mu    1.375
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             402
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2852
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_gt           0.0540
_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)+(0.0789P)²+0.3327P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1419
_reflns_number_gt                1953
_reflns_number_total             2852
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b814681k.txt
_cod_data_source_block           drdm24
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        814.0(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7000535
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
C11 C 0.1613(7) 0.4878(5) 0.4845(4) 0.0369(13) Uani 1 1 d . . .
H11A H 0.2336 0.4890 0.4300 0.044 Uiso 1 1 calc R . .
H11B H 0.2274 0.4775 0.5698 0.044 Uiso 1 1 calc R . .
C8 C -0.1302(7) 0.1984(5) 0.2116(5) 0.0463(15) Uani 1 1 d . . .
H8A H -0.2287 0.1846 0.2373 0.056 Uiso 1 1 calc R . .
H8B H -0.1615 0.1851 0.1169 0.056 Uiso 1 1 calc R . .
C9 C -0.0434(7) 0.3504(5) 0.2798(4) 0.0439(14) Uani 1 1 d . . .
H9A H 0.0397 0.3716 0.2394 0.053 Uiso 1 1 calc R . .
H9B H -0.1220 0.4227 0.2702 0.053 Uiso 1 1 calc R . .
O4 O 0.2389(5) 0.2327(3) 0.6148(3) 0.0464(10) Uani 1 1 d . . .
O2 O 0.3704(6) 0.2612(5) 0.3593(5) 0.0866(16) Uani 1 1 d . . .
N3 N 0.3874(8) 0.2540(5) 0.2501(5) 0.0573(14) Uani 1 1 d . . .
O3 O 0.2703(7) 0.2183(7) 0.1532(5) 0.0981(18) Uani 1 1 d . . .
N4 N 0.3766(5) 0.2005(4) 0.8122(3) 0.0404(11) Uani 1 1 d . . .
C12 C 0.3237(6) 0.1576(5) 0.6842(4) 0.0386(13) Uani 1 1 d . . .
H12 H 0.3502 0.0678 0.6431 0.046 Uiso 1 1 calc R . .
C14 C 0.3462(9) 0.3447(6) 0.8801(5) 0.0611(18) Uani 1 1 d . . .
H14A H 0.3934 0.3581 0.9733 0.092 Uiso 1 1 calc R . .
H14B H 0.2299 0.3514 0.8603 0.092 Uiso 1 1 calc R . .
H14C H 0.3954 0.4192 0.8513 0.092 Uiso 1 1 calc R . .
C13 C 0.4850(8) 0.1158(6) 0.8908(5) 0.0618(18) Uani 1 1 d . . .
H13A H 0.5107 0.1641 0.9824 0.093 Uiso 1 1 calc R . .
H13B H 0.5846 0.1078 0.8661 0.093 Uiso 1 1 calc R . .
H13C H 0.4312 0.0197 0.8758 0.093 Uiso 1 1 calc R . .
O5 O 0.5197(7) 0.2919(7) 0.2394(6) 0.116(2) Uani 1 1 d . . .
Cu1 Cu 0.14123(9) 0.16461(6) 0.42223(5) 0.0399(3) Uani 1 1 d . . .
N2 N 0.0353(5) 0.3589(4) 0.4227(3) 0.0342(10) Uani 1 1 d . . .
O1 O 0.2299(5) -0.0164(3) 0.4254(3) 0.0534(11) Uani 1 1 d . . .
N1 N -0.0147(5) 0.0927(4) 0.2518(4) 0.0375(10) Uani 1 1 d . . .
C10 C -0.0850(7) 0.3658(5) 0.4978(4) 0.0393(14) Uani 1 1 d . . .
H10A H -0.0310 0.3497 0.5839 0.047 Uiso 1 1 calc R . .
H10B H -0.1722 0.2871 0.4529 0.047 Uiso 1 1 calc R . .
C7 C -0.0164(7) -0.0313(5) 0.1718(4) 0.0411(13) Uani 1 1 d . . .
H7 H -0.0936 -0.0510 0.0892 0.049 Uiso 1 1 calc R . .
C1 C 0.2106(7) -0.1272(5) 0.3236(4) 0.0406(14) Uani 1 1 d . . .
C6 C 0.0915(7) -0.1406(5) 0.2008(4) 0.0405(13) Uani 1 1 d . . .
C3 C 0.2944(8) -0.3635(5) 0.2386(6) 0.0574(17) Uani 1 1 d . . .
H3 H 0.3624 -0.4379 0.2508 0.069 Uiso 1 1 calc R . .
C5 C 0.0770(8) -0.2699(5) 0.0998(5) 0.0527(16) Uani 1 1 d . . .
H5 H -0.0024 -0.2802 0.0191 0.063 Uiso 1 1 calc R . .
C2 C 0.3139(8) -0.2421(5) 0.3399(5) 0.0488(15) Uani 1 1 d . . .
H2 H 0.3947 -0.2347 0.4193 0.059 Uiso 1 1 calc R . .
C4 C 0.1756(9) -0.3784(5) 0.1181(6) 0.0635(18) Uani 1 1 d . . .
H4 H 0.1640 -0.4620 0.0507 0.076 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
Cu Cu 0.3200 1.2650 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 '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
N2 C11 C10 112.8(4) . 2_566 ?
N1 C8 C9 107.3(4) . . ?
N2 C9 C8 109.7(4) . . ?
C12 O4 Cu1 123.5(3) . . ?
O3 N3 O5 119.4(6) . . ?
O3 N3 O2 120.1(7) . . ?
O5 N3 O2 120.3(6) . . ?
C12 N4 C13 121.4(4) . . ?
C12 N4 C14 120.6(4) . . ?
C13 N4 C14 117.5(4) . . ?
O4 C12 N4 122.3(4) . . ?
O1 Cu1 N1 94.08(15) . . ?
O1 Cu1 O4 90.40(13) . . ?
N1 Cu1 O4 161.93(17) . . ?
O1 Cu1 N2 177.05(18) . . ?
N1 Cu1 N2 85.75(15) . . ?
O4 Cu1 N2 88.88(13) . . ?
C10 N2 C11 109.0(3) . . ?
C10 N2 C9 112.8(4) . . ?
C11 N2 C9 111.2(4) . . ?
C10 N2 Cu1 108.8(3) . . ?
C11 N2 Cu1 111.3(3) . . ?
C9 N2 Cu1 103.6(3) . . ?
C1 O1 Cu1 126.0(3) . . ?
C7 N1 C8 120.5(4) . . ?
C7 N1 Cu1 125.6(4) . . ?
C8 N1 Cu1 113.8(3) . . ?
N2 C10 C11 113.6(4) . 2_566 ?
N1 C7 C6 124.8(4) . . ?
O1 C1 C6 124.0(4) . . ?
O1 C1 C2 117.6(4) . . ?
C6 C1 C2 118.4(4) . . ?
C1 C6 C5 118.7(5) . . ?
C1 C6 C7 123.5(4) . . ?
C5 C6 C7 117.8(5) . . ?
C2 C3 C4 121.7(5) . . ?
C4 C5 C6 121.8(5) . . ?
C3 C2 C1 120.1(5) . . ?
C5 C4 C3 119.2(5) . . ?
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
C11 N2 1.494(6) . ?
C11 C10 1.537(6) 2_566 ?
C8 N1 1.469(6) . ?
C8 C9 1.517(7) . ?
C9 N2 1.497(5) . ?
O4 C12 1.246(5) . ?
O4 Cu1 1.976(3) . ?
O2 N3 1.227(6) . ?
N3 O3 1.206(6) . ?
N3 O5 1.217(7) . ?
N4 C12 1.305(5) . ?
N4 C13 1.458(6) . ?
N4 C14 1.462(6) . ?
Cu1 O1 1.887(3) . ?
Cu1 N1 1.918(4) . ?
Cu1 N2 2.062(3) . ?
N2 C10 1.476(6) . ?
O1 C1 1.311(5) . ?
N1 C7 1.289(6) . ?
C10 C11 1.537(6) 2_566 ?
C7 C6 1.429(7) . ?
C1 C6 1.411(7) . ?
C1 C2 1.424(7) . ?
C6 C5 1.424(6) . ?
C3 C2 1.370(7) . ?
C3 C4 1.391(8) . ?
C5 C4 1.354(8) . ?
