#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:59:21 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180054 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/00/7050063.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_7050063
loop_
_publ_author_name
'Graf, Ernest'
'Wais Hosseini, Mir'
'Planeix, Jean-Marc'
'Kyritsakas, Nathalie'
_publ_section_title
;
 Molecular tectonics: design of coordinating tectons based on
 diazamacrocycles bearing pyridine units and formation of 1D copper
 coordination networks
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              343
_journal_paper_doi               10.1039/b416145a
_journal_volume                  29
_journal_year                    2005
_chemical_formula_moiety         'C16 H22 Cu N2 O7'
_chemical_formula_sum            'C16 H22 Cu N2 O7'
_chemical_formula_weight         417.90
_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                75.286(3)
_cell_angle_beta                 81.777(3)
_cell_angle_gamma                85.916(3)
_cell_formula_units_Z            2
_cell_length_a                   8.8868(6)
_cell_length_b                   9.9720(7)
_cell_length_c                   10.5256(8)
_cell_measurement_reflns_used    6064
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.66
_cell_measurement_theta_min      2.54
_cell_volume                     892.31(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD 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  0.0650
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            38050
_diffrn_reflns_theta_full        30.75
_diffrn_reflns_theta_max         30.75
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    1.265
_exptl_absorpt_correction_T_max  0.9394
_exptl_absorpt_correction_T_min  0.8839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_meas      1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             434
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.660
_refine_diff_density_min         -1.655
_refine_diff_density_rms         0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         5510
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0696
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1246P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1750
_refine_ls_wR_factor_ref         0.1910
_reflns_number_gt                4193
_reflns_number_total             5510
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b416145a.txt
_cod_data_source_block           jmp114
_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_sg_symbol_H-M      P-1
_cod_database_code               7050063
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
Cu1 Cu 0.44314(3) 0.90500(3) 0.45732(3) 0.02410(15) Uani 1 1 d . . .
O18 O 0.6546(2) 0.8300(2) 0.4394(2) 0.0375(5) Uani 1 1 d . . .
O19 O 0.7524(2) 0.9976(2) 0.5061(2) 0.0352(5) Uani 1 1 d . . .
O20 O 0.4159(3) 0.7929(2) 0.6416(2) 0.0374(5) Uani 1 1 d . . .
O9 O 0.2606(3) 0.4732(2) 0.0697(2) 0.0391(5) Uani 1 1 d . . .
O17 O -0.1355(2) 0.6798(2) 0.17773(19) 0.0308(4) Uani 1 1 d . . .
O16 O 0.0627(3) 0.1132(2) 0.0766(2) 0.0389(5) Uani 1 1 d . . .
N1 N 0.3472(3) 0.7624(2) 0.3656(2) 0.0252(5) Uani 1 1 d . . .
N2 N 0.0465(3) 0.4223(2) 0.2143(2) 0.0289(5) Uani 1 1 d . . .
C1 C 0.3662(3) 0.6265(3) 0.4081(3) 0.0300(6) Uani 1 1 d . . .
H1 H 0.4221 0.5912 0.4808 0.036 Uiso 1 1 calc R . .
C2 C 0.3082(3) 0.5327(3) 0.3512(3) 0.0321(6) Uani 1 1 d . . .
H2 H 0.3229 0.4356 0.3849 0.038 Uiso 1 1 calc R . .
C3 C 0.2282(3) 0.5852(3) 0.2436(3) 0.0248(5) Uani 1 1 d . . .
C4 C 0.2087(3) 0.7277(3) 0.1985(3) 0.0277(5) Uani 1 1 d . . .
H4 H 0.1543 0.7664 0.1254 0.033 Uiso 1 1 calc R . .
C5 C 0.2702(3) 0.8125(3) 0.2619(3) 0.0279(5) Uani 1 1 d . . .
H5 H 0.2572 0.9102 0.2308 0.034 Uiso 1 1 calc R . .
C6 C 0.1779(3) 0.4895(3) 0.1692(3) 0.0271(5) Uani 1 1 d . . .
C10 C 0.0057(3) 0.3290(3) 0.1374(3) 0.0330(6) Uani 1 1 d . . .
H10A H 0.0271 0.3741 0.0417 0.040 Uiso 1 1 calc R . .
H10B H -0.1047 0.3129 0.1583 0.040 Uiso 1 1 calc R . .
C7 C -0.0702(3) 0.4595(3) 0.3156(3) 0.0321(6) Uani 1 1 d . . .
H7A H -0.0214 0.5066 0.3704 0.039 Uiso 1 1 calc R . .
H7B H -0.1144 0.3736 0.3745 0.039 Uiso 1 1 calc R . .
C8 C -0.1974(3) 0.5542(3) 0.2549(3) 0.0324(6) Uani 1 1 d . . .
H8A H -0.2462 0.5087 0.1988 0.039 Uiso 1 1 calc R . .
H8B H -0.2757 0.5727 0.3259 0.039 Uiso 1 1 calc R . .
C9 C -0.2507(3) 0.7658(3) 0.1099(3) 0.0355(6) Uani 1 1 d . . .
H9A H -0.3348 0.7866 0.1754 0.043 Uiso 1 1 calc R . .
H9B H -0.2927 0.7157 0.0535 0.043 Uiso 1 1 calc R . .
C13 C 0.7638(3) 0.8905(3) 0.4618(3) 0.0273(5) Uani 1 1 d . . .
C14 C 0.9212(3) 0.8306(4) 0.4321(4) 0.0415(7) Uani 1 1 d . . .
H14A H 0.9235 0.7306 0.4727 0.062 Uiso 1 1 calc R . .
H14B H 0.9940 0.8752 0.4684 0.062 Uiso 1 1 calc R . .
H14C H 0.9485 0.8468 0.3360 0.062 Uiso 1 1 calc R . .
C15 C 0.4561(3) 0.8405(3) 0.7324(3) 0.0293(6) Uani 1 1 d . . .
C16 C 0.4309(4) 0.7530(4) 0.8722(3) 0.0413(7) Uani 1 1 d . . .
H16A H 0.3294 0.7147 0.8898 0.062 Uiso 1 1 calc R . .
H16B H 0.4391 0.8103 0.9338 0.062 Uiso 1 1 calc R . .
H16C H 0.5079 0.6770 0.8840 0.062 Uiso 1 1 calc R . .
C11 C 0.0932(4) 0.1903(3) 0.1668(3) 0.0361(6) Uani 1 1 d . . .
H11A H 0.2036 0.2054 0.1567 0.043 Uiso 1 1 calc R . .
H11B H 0.0612 0.1380 0.2591 0.043 Uiso 1 1 calc R . .
C12 C 0.1846(4) 0.1005(3) -0.0250(3) 0.0396(7) Uani 1 1 d . . .
H12A H 0.1476 0.0503 -0.0837 0.048 Uiso 1 1 calc R . .
H12B H 0.2675 0.0424 0.0174 0.048 Uiso 1 1 calc R . .
O21 O 0.5141(3) 0.9578(2) 0.7142(2) 0.0369(5) Uani 1 1 d . . .
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'
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
O19 Cu1 O20 88.85(10) 2_676 . ?
O19 Cu1 O18 168.97(8) 2_676 . ?
O20 Cu1 O18 88.63(10) . . ?
O19 Cu1 O21 90.18(10) 2_676 2_676 ?
O20 Cu1 O21 169.61(8) . 2_676 ?
O18 Cu1 O21 90.36(10) . 2_676 ?
O19 Cu1 N1 94.53(8) 2_676 . ?
O20 Cu1 N1 98.21(9) . . ?
O18 Cu1 N1 96.47(8) . . ?
O21 Cu1 N1 92.18(9) 2_676 . ?
O19 Cu1 Cu1 84.34(6) 2_676 2_676 ?
O20 Cu1 Cu1 87.81(6) . 2_676 ?
O18 Cu1 Cu1 84.83(6) . 2_676 ?
O21 Cu1 Cu1 81.80(6) 2_676 2_676 ?
N1 Cu1 Cu1 173.86(6) . 2_676 ?
C13 O18 Cu1 122.14(18) . . ?
C13 O19 Cu1 123.05(18) . 2_676 ?
C15 O20 Cu1 119.41(19) . . ?
C8 O17 C9 110.0(2) . . ?
C11 O16 C12 116.0(2) . . ?
C1 N1 C5 118.5(2) . . ?
C1 N1 Cu1 121.47(18) . . ?
C5 N1 Cu1 119.98(19) . . ?
C6 N2 C10 116.7(2) . . ?
C6 N2 C7 123.5(2) . . ?
C10 N2 C7 118.5(2) . . ?
N1 C1 C2 123.0(3) . . ?
C3 C2 C1 118.2(3) . . ?
C4 C3 C2 118.9(2) . . ?
C4 C3 C6 120.5(2) . . ?
C2 C3 C6 120.4(2) . . ?
C5 C4 C3 118.6(2) . . ?
N1 C5 C4 122.7(3) . . ?
O9 C6 N2 122.1(2) . . ?
O9 C6 C3 118.2(2) . . ?
N2 C6 C3 119.7(2) . . ?
N2 C10 C11 112.2(2) . . ?
N2 C7 C8 112.4(2) . . ?
O17 C8 C7 109.0(2) . . ?
O17 C9 C12 110.3(2) . 2_565 ?
O18 C13 O19 125.5(2) . . ?
O18 C13 C14 117.1(2) . . ?
O19 C13 C14 117.4(2) . . ?
O21 C15 O20 124.9(3) . . ?
O21 C15 C16 117.3(3) . . ?
O20 C15 C16 117.8(3) . . ?
O16 C11 C10 108.8(2) . . ?
O16 C12 C9 116.4(2) . 2_565 ?
C15 O21 Cu1 126.11(19) . 2_676 ?
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 O19 1.9669(19) 2_676 ?
Cu1 O20 1.968(2) . ?
Cu1 O18 1.974(2) . ?
Cu1 O21 1.974(2) 2_676 ?
Cu1 N1 2.187(2) . ?
Cu1 Cu1 2.6107(6) 2_676 ?
O18 C13 1.258(3) . ?
O19 C13 1.262(3) . ?
O19 Cu1 1.9669(19) 2_676 ?
O20 C15 1.272(3) . ?
O9 C6 1.230(3) . ?
O17 C8 1.409(4) . ?
O17 C9 1.437(3) . ?
O16 C11 1.428(3) . ?
O16 C12 1.432(4) . ?
N1 C1 1.321(4) . ?
N1 C5 1.341(4) . ?
N2 C6 1.353(4) . ?
N2 C10 1.472(3) . ?
N2 C7 1.476(3) . ?
C1 C2 1.393(4) . ?
C2 C3 1.392(4) . ?
C3 C4 1.386(4) . ?
C3 C6 1.505(4) . ?
C4 C5 1.384(4) . ?
C10 C11 1.520(4) . ?
C7 C8 1.526(4) . ?
C9 C12 1.509(5) 2_565 ?
C13 C14 1.503(4) . ?
C15 O21 1.271(4) . ?
C15 C16 1.502(4) . ?
C12 C9 1.509(5) 2_565 ?
O21 Cu1 1.974(2) 2_676 ?
