#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:01:32 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179713 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/15/7001587.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_7001587
loop_
_publ_author_name
'Kanoo, Prakash'
'Madhu, C.'
'Mostafa, Golam'
'Maji, Tapas Kumar'
'Sundaresan, A.'
'Pati, Swapan K.'
'Rao, C. N. R.'
_publ_section_title
;
 A planar Cu2+ (S = 1/2) kagomé network pillared by
 1,2-bis(4-pyridyl) ethane with interesting magnetic properties
;
_journal_issue                   26
_journal_name_full               'Dalton Transactions'
_journal_page_first              5062
_journal_page_last               5064
_journal_paper_doi               10.1039/b905229a
_journal_year                    2009
_chemical_formula_moiety         'C38 H30 Cu3 N6 O6, 2(Cl O4)'
_chemical_formula_sum            'C38 H30 Cl2 Cu3 N6 O14'
_chemical_formula_weight         1056.20
_chemical_name_systematic
;
?
;
_space_group_IT_number           174
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      174
_symmetry_space_group_name_Hall  'P -6'
_symmetry_space_group_name_H-M   'P -6'
_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                120.00
_cell_formula_units_Z            1
_cell_length_a                   9.3139(6)
_cell_length_b                   9.3139(6)
_cell_length_c                   13.3133(9)
_cell_measurement_reflns_used    9471
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.71
_cell_measurement_theta_min      2.53
_cell_volume                     1000.18(11)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9471
_diffrn_reflns_theta_full        27.31
_diffrn_reflns_theta_max         27.31
_diffrn_reflns_theta_min         2.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.792
_exptl_absorpt_correction_T_max  0.760
_exptl_absorpt_correction_T_min  0.630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             533
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.973
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.48(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1560
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0437
_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)+(0.0566P)²+1.7187P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1127
_reflns_number_gt                1417
_reflns_number_total             1560
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b905229a.txt
_cod_data_source_block           complex1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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_database_code               7001587
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+y, -x, -z'
'-y, x-y, z'
'x, y, -z'
'-x+y, -x, z'
'-y, 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
Cu1 Cu 0.14909(9) 0.33052(8) 0.0000 0.0155(2) Uani 1 2 d S . .
C1 C 0.3333 0.6667 0.0000 0.015(2) Uani 1 6 d S . .
C2 C 0.0000 0.0000 0.0000 0.015(2) Uani 1 6 d S . .
O1 O 0.3564(5) 0.5418(6) 0.0000 0.0195(10) Uani 1 2 d S . .
O2 O -0.0478(5) 0.1089(5) 0.0000 0.0138(10) Uani 1 2 d S . .
N3 N 0.1461(4) 0.3322(4) 0.1492(2) 0.0211(6) Uani 1 1 d . . .
C3 C 0.0046(7) 0.2809(8) 0.1994(4) 0.0340(12) Uani 1 1 d . . .
H3 H -0.0935 0.2429 0.1635 0.041 Uiso 1 1 calc R . .
C4 C -0.0004(9) 0.2826(13) 0.3031(4) 0.067(2) Uani 1 1 d . . .
H4 H -0.1007 0.2486 0.3357 0.080 Uiso 1 1 calc R . .
C5 C 0.1413(13) 0.3341(15) 0.3587(4) 0.107(4) Uani 1 1 d D . .
C6 C 0.2894(10) 0.3842(12) 0.3042(6) 0.072(3) Uani 1 1 d . . .
H6 H 0.3881 0.4171 0.3384 0.087 Uiso 1 1 calc R . .
C7 C 0.2881(7) 0.3846(7) 0.2020(5) 0.0352(12) Uani 1 1 d . . .
H7 H 0.3873 0.4218 0.1675 0.042 Uiso 1 1 calc R . .
C81 C 0.140(2) 0.3941(16) 0.4667(6) 0.047(4) Uani 0.50 1 d PD . .
H81 H 0.1396 0.4898 0.4864 0.057 Uiso 0.50 1 calc PR . .
C82 C 0.139(2) 0.2622(15) 0.5333(7) 0.051(5) Uani 0.50 1 d PD . .
H82 H 0.1378 0.1650 0.5156 0.061 Uiso 0.50 1 calc PR . .
Cl1 Cl 0.6667 0.3333 0.0000 0.0311(7) Uani 1 6 d S . .
O11 O 0.6667 0.3333 0.1138(16) 0.124(9) Uani 0.50 3 d SP . .
O21 O 0.6071(15) 0.4406(14) 0.0000 0.141(5) Uani 1 2 d S . .
Cl2 Cl 0.6667 0.3333 0.5000 0.0430(9) Uani 1 6 d S . .
O12 O 0.6667 0.3333 0.3983(13) 0.084(6) Uani 0.50 3 d SP . .
O22 O 0.5219(19) 0.342(2) 0.5000 0.194(8) Uani 1 2 d S . .
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'
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'
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'
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
O1 Cu1 O2 175.09(19) . . ?
O1 Cu1 N3 90.16(10) . . ?
O2 Cu1 N3 89.94(10) . . ?
O1 Cu1 N3 90.16(10) . 4 ?
O2 Cu1 N3 89.94(10) . 4 ?
N3 Cu1 N3 177.8(2) . 4 ?
O1 Cu1 O2 119.6(2) . 2_555 ?
O1 Cu1 O2 131.9(2) 2_565 . ?
O2 Cu1 N3 90.87(10) 2_555 . ?
O1 Cu1 N3 89.23(10) 2_565 . ?
O1 Cu1 O2 172.6(2) 2_565 2_555 ?
O2 Cu1 N3 90.87(10) 2_555 4_555 ?
O1 Cu1 N3 89.23(10) 2_565 4_555 ?
O1 C1 O1 120.000(1) 2_565 3_665 ?
O1 C1 O1 120.000(1) 2_565 . ?
O1 C1 O1 120.000(1) 3_665 . ?
O2 C2 O2 120.0 3 2 ?
O2 C2 O2 120.0 3 . ?
O2 C2 O2 120.0 2 . ?
C1 O1 Cu1 112.6(3) . . ?
C2 O2 Cu1 108.5(3) . . ?
C3 N3 C7 118.7(4) . . ?
C3 N3 Cu1 120.8(3) . . ?
C7 N3 Cu1 120.5(3) . . ?
N3 C3 C4 121.9(5) . . ?
N3 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C5 C4 C3 120.6(7) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 116.6(5) . . ?
C4 C5 C81 116.5(10) . . ?
C6 C5 C81 122.7(10) . . ?
C4 C5 C82 122.3(9) . 4_556 ?
C6 C5 C82 114.2(11) . 4_556 ?
C81 C5 C82 46.1(4) . 4_556 ?
C7 C6 C5 120.3(6) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
N3 C7 C6 121.8(6) . . ?
N3 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C82 C81 C5 104.4(9) . . ?
C82 C81 H81 127.8 . . ?
C5 C81 H81 127.8 . . ?
C81 C82 C5 101.2(8) . 4_556 ?
C81 C82 H82 129.4 . . ?
C5 C82 H82 129.4 4_556 . ?
O21 Cl1 O21 120.0 2_665 3_655 ?
O21 Cl1 O11 90.0 . . ?
O12 Cl2 O22 90.02(1) . . ?
O22 Cl2 O22 120.000(5) 2_666 . ?
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 O1 1.949(4) . ?
Cu1 O2 1.959(4) . ?
Cu1 N3 1.987(3) . ?
Cu1 N3 1.987(3) 4 ?
Cu1 O2 2.669(5) 2_555 ?
Cu1 O1 2.763(5) 2_565 ?
C1 O1 1.285(5) 2_565 ?
C1 O1 1.285(5) 3_665 ?
C1 O1 1.285(5) . ?
C2 O2 1.296(4) 3 ?
C2 O2 1.296(4) 2 ?
C2 O2 1.296(4) . ?
N3 C3 1.335(6) . ?
N3 C7 1.355(6) . ?
C3 C4 1.383(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.373(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.415(12) . ?
C5 C81 1.546(8) . ?
C5 C82 1.582(8) 4_556 ?
C6 C7 1.360(10) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C81 C82 1.513(9) . ?
C81 H81 0.9300 . ?
C82 C5 1.582(8) 4_556 ?
C82 H82 0.9300 . ?
Cl1 O21 1.36(2) 2_665 ?
Cl1 O21 1.364(9) 3_655 ?
Cl1 O21 1.364(9) . ?
Cl1 O11 1.51(2) . ?
Cl1 O11 1.51(2) 2_665 ?
Cl2 O12 1.354(17) . ?
Cl2 O12 1.354(17) 2_666 ?
Cl2 O22 1.392(11) 3_655 ?
Cl2 O22 1.392(11) 2_666 ?
Cl2 O22 1.392(11) . ?
