#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:34:10 +0100 (vie 25 de mar de 2016) $
#$Revision: 179754 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/50/7005016.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_7005016
loop_
_publ_author_name
'Klingele, Julia'
'Boas, John F.'
'Pilbrow, John R.'
'Moubaraki, Boujemaa'
'Murray, Keith S.'
'Berry, Kevin J.'
'Hunter, Keith A.'
'Jameson, Geoffrey B.'
'Boyd, Peter D. W.'
'Brooker, Sally'
_publ_section_title
;
 A [2 x 2] nickel(ii) grid and a copper(ii) square result from
 differing binding modes of a pyrazine-based diamide ligand.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              633
_journal_page_last               645
_journal_paper_doi               10.1039/b614796h
_journal_year                    2007
_chemical_formula_sum            'C80 H76 B4 Cu4 F16 N24 O8'
_chemical_formula_weight         2103.04
_chemical_name_systematic
;
?
;
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_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            2
_cell_length_a                   16.152(3)
_cell_length_b                   16.152(3)
_cell_length_c                   17.855(8)
_cell_measurement_reflns_used    6040
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      26.25
_cell_measurement_theta_min      2.28
_cell_volume                     4658(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'XP in SHELXTL'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      168(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART area detector'
_diffrn_measurement_method       'phi and omega 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  0.0883
_diffrn_reflns_av_sigmaI/netI    0.1752
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9277
_diffrn_reflns_theta_full        24.69
_diffrn_reflns_theta_max         24.69
_diffrn_reflns_theta_min         5.11
_exptl_absorpt_coefficient_mu    0.999
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type   'Semi-empirical (SADABS)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.20(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.859
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         3910
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.862
_refine_ls_R_factor_all          0.1252
_refine_ls_R_factor_gt           0.0613
_refine_ls_shift/su_max          0.053
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0739P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1286
_refine_ls_wR_factor_ref         0.1479
_reflns_number_gt                2014
_reflns_number_total             3910
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b614796h.txt
_cod_data_source_block           cul6sa_squeeze
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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      I-4
_cod_database_code               7005016
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.45990(6) 0.29998(5) 0.24034(4) 0.0458(3) Uani 1 1 d . . .
N1 N 0.5648(3) 0.2342(3) 0.2579(3) 0.0401(14) Uani 1 1 d . . .
C2 C 0.6121(6) 0.2198(5) 0.1966(5) 0.050(2) Uani 1 1 d . . .
C3 C 0.6795(6) 0.1678(5) 0.1994(4) 0.046(2) Uani 1 1 d . . .
N2 N 0.6966(4) 0.1309(4) 0.2664(4) 0.0491(17) Uani 1 1 d . . .
C4 C 0.6542(5) 0.1464(5) 0.3250(4) 0.046(2) Uani 1 1 d . . .
H4A H 0.6684 0.1205 0.3710 0.055 Uiso 1 1 calc R . .
C5 C 0.5889(6) 0.1993(6) 0.3225(4) 0.054(3) Uani 1 1 d . . .
H5A H 0.5597 0.2117 0.3673 0.064 Uiso 1 1 calc R . .
C6 C 0.5767(6) 0.2684(5) 0.1289(4) 0.050(2) Uani 1 1 d U . .
O1 O 0.6176(4) 0.2745(4) 0.0685(3) 0.0742(18) Uani 1 1 d . . .
N3 N 0.5048(4) 0.3013(4) 0.1423(3) 0.0417(16) Uani 1 1 d . . .
C7 C 0.4705(6) 0.3499(6) 0.0795(5) 0.072(3) Uani 1 1 d . . .
H7A H 0.4705 0.3160 0.0333 0.086 Uiso 1 1 calc R . .
H7B H 0.5051 0.3995 0.0707 0.086 Uiso 1 1 calc R . .
C8 C 0.3812(5) 0.3764(6) 0.0987(4) 0.056(2) Uani 1 1 d . . .
H8A H 0.3560 0.4018 0.0537 0.068 Uiso 1 1 calc R . .
H8B H 0.3486 0.3264 0.1112 0.068 Uiso 1 1 calc R . .
C9 C 0.3751(5) 0.4365(5) 0.1625(5) 0.053(2) Uani 1 1 d . . .
C10 C 0.3401(5) 0.5144(7) 0.1558(5) 0.066(3) Uani 1 1 d . . .
H10A H 0.3197 0.5327 0.1088 0.080 Uiso 1 1 calc R . .
C11 C 0.3351(5) 0.5649(6) 0.2166(6) 0.068(3) Uani 1 1 d . . .
H11A H 0.3094 0.6176 0.2127 0.082 Uiso 1 1 calc R . .
C12 C 0.3673(5) 0.5394(6) 0.2832(5) 0.060(3) Uani 1 1 d . . .
H12A H 0.3665 0.5743 0.3260 0.072 Uiso 1 1 calc R . .
C13 C 0.4007(5) 0.4618(6) 0.2859(5) 0.053(2) Uani 1 1 d . . .
H13A H 0.4206 0.4431 0.3330 0.063 Uiso 1 1 calc R . .
N4 N 0.4073(3) 0.4121(4) 0.2302(4) 0.0421(16) Uani 1 1 d . . .
O2 O 0.7883(3) 0.0794(3) 0.1560(3) 0.0456(14) Uani 1 1 d . . .
N5 N 0.7371(5) 0.1715(5) 0.0754(4) 0.079(3) Uani 1 1 d . . .
H5C H 0.7001 0.2098 0.0651 0.095 Uiso 1 1 calc R . .
C26 C 0.7396(5) 0.1374(6) 0.1399(4) 0.047(2) Uani 1 1 d U . .
C27 C 0.789(2) 0.1487(18) 0.0268(16) 0.134(10) Uiso 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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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
N3 Cu1 O2 174.0(2) . 8_545 ?
N3 Cu1 N4 93.9(3) . . ?
O2 Cu1 N4 92.0(2) 8_545 . ?
N3 Cu1 N1 80.1(3) . . ?
O2 Cu1 N1 94.3(2) 8_545 . ?
N4 Cu1 N1 147.2(2) . . ?
N3 Cu1 N2 102.1(3) . 8_545 ?
O2 Cu1 N2 76.5(2) 8_545 8_545 ?
N4 Cu1 N2 113.1(2) . 8_545 ?
N1 Cu1 N2 99.6(2) . 8_545 ?
C5 N1 C2 117.2(6) . . ?
C5 N1 Cu1 126.6(5) . . ?
C2 N1 Cu1 116.0(5) . . ?
N1 C2 C3 121.5(7) . . ?
N1 C2 C6 109.5(7) . . ?
C3 C2 C6 129.0(8) . . ?
N2 C3 C2 117.3(7) . . ?
N2 C3 C26 110.0(7) . . ?
C2 C3 C26 132.6(7) . . ?
C4 N2 C3 121.7(7) . . ?
C4 N2 Cu1 125.2(6) . 7 ?
C3 N2 Cu1 113.1(5) . 7 ?
N2 C4 C5 120.9(7) . . ?
N1 C5 C4 121.3(7) . . ?
O1 C6 N3 126.2(7) . . ?
O1 C6 C2 120.6(8) . . ?
N3 C6 C2 113.2(7) . . ?
C6 N3 C7 114.4(6) . . ?
C6 N3 Cu1 120.5(5) . . ?
C7 N3 Cu1 124.3(5) . . ?
N3 C7 C8 109.3(6) . . ?
C9 C8 C7 114.2(7) . . ?
N4 C9 C10 119.3(8) . . ?
N4 C9 C8 117.3(7) . . ?
C10 C9 C8 123.4(9) . . ?
C11 C10 C9 120.0(8) . . ?
C10 C11 C12 119.6(8) . . ?
C11 C12 C13 117.3(9) . . ?
N4 C13 C12 125.5(8) . . ?
C13 N4 C9 118.1(7) . . ?
C13 N4 Cu1 122.0(6) . . ?
C9 N4 Cu1 119.8(5) . . ?
C26 O2 Cu1 121.1(5) . 7 ?
C27 N5 C26 118.2(15) . . ?
O2 C26 N5 123.2(8) . . ?
O2 C26 C3 118.7(7) . . ?
N5 C26 C3 118.0(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 N3 1.895(6) . ?
Cu1 O2 1.966(5) 8_545 ?
Cu1 N4 2.009(6) . ?
Cu1 N1 2.024(6) . ?
Cu1 N2 2.226(7) 8_545 ?
N1 C5 1.342(10) . ?
N1 C2 1.355(10) . ?
C2 C3 1.375(12) . ?
C2 C6 1.551(11) . ?
C3 N2 1.365(9) . ?
C3 C26 1.521(11) . ?
N2 C4 1.275(9) . ?
N2 Cu1 2.226(7) 7 ?
C4 C5 1.358(12) . ?
C6 O1 1.268(9) . ?
C6 N3 1.299(9) . ?
N3 C7 1.476(9) . ?
C7 C8 1.542(12) . ?
C8 C9 1.499(11) . ?
C9 N4 1.375(10) . ?
C9 C10 1.385(11) . ?
C10 C11 1.360(12) . ?
C11 C12 1.360(12) . ?
C12 C13 1.366(11) . ?
C13 N4 1.282(9) . ?
O2 C26 1.256(9) . ?
O2 Cu1 1.966(5) 7 ?
N5 C27 1.26(3) . ?
N5 C26 1.278(9) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Cu1 N1 C5 -177.8(6) . . . . ?
O2 Cu1 N1 C5 0.0(6) 8_545 . . . ?
N4 Cu1 N1 C5 100.3(7) . . . . ?
N2 Cu1 N1 C5 -77.0(6) 8_545 . . . ?
N3 Cu1 N1 C2 -2.6(5) . . . . ?
O2 Cu1 N1 C2 175.1(5) 8_545 . . . ?
N4 Cu1 N1 C2 -84.5(7) . . . . ?
N2 Cu1 N1 C2 98.1(5) 8_545 . . . ?
C5 N1 C2 C3 3.4(11) . . . . ?
Cu1 N1 C2 C3 -172.2(6) . . . . ?
C5 N1 C2 C6 -177.4(6) . . . . ?
Cu1 N1 C2 C6 7.0(8) . . . . ?
N1 C2 C3 N2 0.4(12) . . . . ?
C6 C2 C3 N2 -178.7(7) . . . . ?
N1 C2 C3 C26 176.3(8) . . . . ?
C6 C2 C3 C26 -2.7(15) . . . . ?
C2 C3 N2 C4 -2.8(11) . . . . ?
C26 C3 N2 C4 -179.6(7) . . . . ?
C2 C3 N2 Cu1 174.7(6) . . . 7 ?
C26 C3 N2 Cu1 -2.1(8) . . . 7 ?
C3 N2 C4 C5 1.3(12) . . . . ?
Cu1 N2 C4 C5 -175.9(6) 7 . . . ?
C2 N1 C5 C4 -5.0(11) . . . . ?
Cu1 N1 C5 C4 170.1(6) . . . . ?
N2 C4 C5 N1 2.8(13) . . . . ?
N1 C2 C6 O1 169.3(7) . . . . ?
C3 C2 C6 O1 -11.6(13) . . . . ?
N1 C2 C6 N3 -9.6(9) . . . . ?
C3 C2 C6 N3 169.5(8) . . . . ?
O1 C6 N3 C7 -0.3(12) . . . . ?
C2 C6 N3 C7 178.5(7) . . . . ?
O1 C6 N3 Cu1 -170.5(7) . . . . ?
C2 C6 N3 Cu1 8.3(9) . . . . ?
O2 Cu1 N3 C6 -25(3) 8_545 . . . ?
N4 Cu1 N3 C6 143.9(6) . . . . ?
N1 Cu1 N3 C6 -3.6(6) . . . . ?
N2 Cu1 N3 C6 -101.4(6) 8_545 . . . ?
O2 Cu1 N3 C7 166(2) 8_545 . . . ?
N4 Cu1 N3 C7 -25.3(6) . . . . ?
N1 Cu1 N3 C7 -172.8(6) . . . . ?
N2 Cu1 N3 C7 89.4(6) 8_545 . . . ?
C6 N3 C7 C8 173.2(7) . . . . ?
Cu1 N3 C7 C8 -17.0(10) . . . . ?
N3 C7 C8 C9 66.5(10) . . . . ?
C7 C8 C9 N4 -58.3(10) . . . . ?
C7 C8 C9 C10 120.7(9) . . . . ?
N4 C9 C10 C11 -2.5(12) . . . . ?
C8 C9 C10 C11 178.6(8) . . . . ?
C9 C10 C11 C12 2.3(13) . . . . ?
C10 C11 C12 C13 -2.4(13) . . . . ?
C11 C12 C13 N4 3.0(14) . . . . ?
C12 C13 N4 C9 -3.2(13) . . . . ?
C12 C13 N4 Cu1 178.6(6) . . . . ?
C10 C9 N4 C13 2.8(11) . . . . ?
C8 C9 N4 C13 -178.2(7) . . . . ?
C10 C9 N4 Cu1 -179.0(6) . . . . ?
C8 C9 N4 Cu1 0.0(9) . . . . ?
N3 Cu1 N4 C13 -146.4(6) . . . . ?
O2 Cu1 N4 C13 32.4(6) 8_545 . . . ?
N1 Cu1 N4 C13 -68.6(8) . . . . ?
N2 Cu1 N4 C13 108.6(6) 8_545 . . . ?
N3 Cu1 N4 C9 35.4(6) . . . . ?
O2 Cu1 N4 C9 -145.7(5) 8_545 . . . ?
N1 Cu1 N4 C9 113.2(6) . . . . ?
N2 Cu1 N4 C9 -69.6(6) 8_545 . . . ?
Cu1 O2 C26 N5 171.4(6) 7 . . . ?
Cu1 O2 C26 C3 -9.6(9) 7 . . . ?
C27 N5 C26 O2 -4(2) . . . . ?
C27 N5 C26 C3 177.2(17) . . . . ?
N2 C3 C26 O2 7.3(10) . . . . ?
C2 C3 C26 O2 -168.9(8) . . . . ?
N2 C3 C26 N5 -173.7(8) . . . . ?
C2 C3 C26 N5 10.2(13) . . . . ?
