#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:12:16 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180494 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/63/7216304.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_7216304
loop_
_publ_author_name
'Robin, Adeline Y.'
'Fromm, Katharina M.'
'Goesmann, Helmut'
'Bernardinelli, G�rald'
_publ_section_title
;
 Structural relationship of two coordination polymers of Cu(i) with the
 ligand ethanediyl bis(isonicotinate)Electronic supplementary information
 (ESI) available: Selected crystal data, views of 2, and colour pictures
 of Fig. 3c and d. See http://www.rsc.org/suppdata/ce/b3/b309410c/
;
_journal_issue                   71
_journal_name_full               CrystEngComm
_journal_page_first              405
_journal_paper_doi               10.1039/b309410c
_journal_volume                  5
_journal_year                    2003
_chemical_formula_moiety         '[Cu2Cl2(C14H12N2O4)2].C4H8O'
_chemical_formula_sum            'C32 H32 Cl2 Cu2 N4 O9'
_chemical_formula_weight         814.60
_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                112.339(17)
_cell_angle_beta                 96.728(17)
_cell_angle_gamma                102.930(18)
_cell_formula_units_Z            1
_cell_length_a                   6.9874(10)
_cell_length_b                   11.7096(19)
_cell_length_c                   11.8247(17)
_cell_measurement_temperature    293(2)
_cell_volume                     850.0(3)
_computing_cell_refinement       Xred
_computing_data_collection       Stoe
_computing_data_reduction        Xred
_computing_molecular_graphics    Schakal
_computing_publication_material  Word
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '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  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0519
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7365
_diffrn_reflns_theta_full        26.07
_diffrn_reflns_theta_max         26.07
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    1.468
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.785
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3106
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.785
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0647P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0879
_reflns_number_gt                2161
_reflns_number_total             3106
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b309410c.txt
_cod_data_source_block           Compound3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        850.0(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7216304
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
Cu1 Cu 0.46837(5) 0.46261(4) 0.86988(4) 0.04203(14) Uani 1 1 d .
Cl2 Cl 0.31858(9) 0.61274(6) 1.02872(7) 0.03585(18) Uani 1 1 d .
N1 N 0.2223(3) 0.3366(2) 0.7413(2) 0.0349(6) Uani 1 1 d .
C1 C 0.0367(4) 0.3408(3) 0.7597(3) 0.0370(7) Uani 1 1 d .
H1 H 0.0247 0.3972 0.8372 0.044 Uiso 1 1 calc R
C2 C -0.1358(4) 0.2647(3) 0.6681(3) 0.0396(7) Uani 1 1 d .
H2 H -0.2613 0.2705 0.6843 0.047 Uiso 1 1 calc R
C3 C 0.2334(4) 0.2516(3) 0.6295(3) 0.0388(7) Uani 1 1 d .
H3 H 0.3601 0.2461 0.6160 0.047 Uiso 1 1 calc R
C4 C 0.0677(4) 0.1720(3) 0.5338(3) 0.0361(7) Uani 1 1 d .
H4 H 0.0826 0.1140 0.4581 0.043 Uiso 1 1 calc R
C5 C -0.1223(4) 0.1802(3) 0.5528(3) 0.0328(6) Uani 1 1 d .
C6 C -0.3090(4) 0.1055(3) 0.4498(3) 0.0386(7) Uani 1 1 d .
O1 O -0.4722(3) 0.1196(3) 0.4592(2) 0.0742(9) Uani 1 1 d .
O2 O -0.2703(3) 0.02413(19) 0.34799(19) 0.0411(5) Uani 1 1 d .
C7 C -0.4318(4) -0.0455(3) 0.2363(3) 0.0424(8) Uani 1 1 d .
H7A H -0.5087 0.0109 0.2263 0.051 Uiso 1 1 calc R
H7B H -0.5221 -0.1180 0.2423 0.051 Uiso 1 1 calc R
C8 C -0.3367(4) -0.0918(3) 0.1277(3) 0.0417(7) Uani 1 1 d .
H8A H -0.2583 -0.1469 0.1391 0.050 Uiso 1 1 calc R
H8B H -0.4402 -0.1419 0.0511 0.050 Uiso 1 1 calc R
O3 O -0.2062(3) 0.01898(19) 0.1183(2) 0.0421(5) Uani 1 1 d .
C9 C -0.0085(4) 0.0482(3) 0.1655(3) 0.0381(7) Uani 1 1 d .
O4 O 0.0695(3) -0.0133(2) 0.2067(2) 0.0493(6) Uani 1 1 d .
C10 C 0.8931(4) 0.8304(3) 0.8398(3) 0.0350(7) Uani 1 1 d .
C11 C 0.9732(4) 0.7690(3) 0.9048(3) 0.0367(7) Uani 1 1 d .
H11 H 1.1072 0.8021 0.9483 0.044 Uiso 1 1 calc R
C12 C 0.8514(4) 0.6578(3) 0.9040(3) 0.0347(6) Uani 1 1 d .
H12 H 0.9070 0.6175 0.9480 0.042 Uiso 1 1 calc R
C13 C 0.6924(4) 0.7743(3) 0.7738(3) 0.0440(8) Uani 1 1 d .
H13 H 0.6341 0.8113 0.7272 0.053 Uiso 1 1 calc R
C14 C 0.5826(4) 0.6645(3) 0.7784(3) 0.0471(8) Uani 1 1 d .
H14 H 0.4488 0.6289 0.7345 0.057 Uiso 1 1 calc R
N2 N 0.6570(3) 0.6049(2) 0.8429(2) 0.0369(6) Uani 1 1 d .
O5 O 0.2143(9) 0.6223(7) 0.5590(6) 0.0767(17) Uani 0.50 1 d P
C15 C 0.0362(8) 0.5834(6) 0.6024(5) 0.0942(16) Uani 1 1 d .
H15A H 0.0144 0.6627 0.6581 0.113 Uiso 1 1 calc R
H15B H 0.0732 0.5414 0.6547 0.113 Uiso 1 1 calc R
C16 C 0.1609(11) 0.4986(6) 0.4777(7) 0.135(3) Uani 1 1 d .
H16A H 0.1991 0.4534 0.5263 0.162 Uiso 1 1 calc R
H16B H 0.2514 0.4944 0.4210 0.162 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 0.0033 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'
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'
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'
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
N1 Cu1 N2 122.93(10) . .
N1 Cu1 Cl2 119.12(7) . 2_667
N2 Cu1 Cl2 104.46(7) . 2_667
N1 Cu1 Cl2 101.99(7) . .
N2 Cu1 Cl2 95.36(8) . .
Cl2 Cu1 Cl2 109.75(3) 2_667 .
N1 Cu1 Cu1 126.24(8) . 2_667
N2 Cu1 Cu1 106.94(8) . 2_667
Cl2 Cu1 Cu1 58.58(3) 2_667 2_667
Cl2 Cu1 Cu1 51.17(2) . 2_667
Cu1 Cl2 Cu1 70.25(3) 2_667 .
C3 N1 C1 117.0(2) . .
C3 N1 Cu1 121.93(18) . .
C1 N1 Cu1 120.8(2) . .
N1 C1 C2 122.5(3) . .
C5 C2 C1 119.9(3) . .
N1 C3 C4 123.7(3) . .
C3 C4 C5 118.5(3) . .
C2 C5 C4 118.2(2) . .
C2 C5 C6 119.8(3) . .
C4 C5 C6 122.0(3) . .
O1 C6 O2 124.6(3) . .
O1 C6 C5 123.7(3) . .
O2 C6 C5 111.7(2) . .
C6 O2 C7 118.0(2) . .
O2 C7 C8 107.1(2) . .
O3 C8 C7 109.3(2) . .
C9 O3 C8 116.3(2) . .
O4 C9 O3 125.6(3) . .
O4 C9 C10 123.2(3) . 2_666
O3 C9 C10 111.3(3) . 2_666
C11 C10 C13 117.7(3) . .
C11 C10 C9 124.3(2) . 2_666
C13 C10 C9 118.0(3) . 2_666
C12 C11 C10 119.2(3) . .
N2 C12 C11 123.4(3) . .
C14 C13 C10 119.3(3) . .
N2 C14 C13 123.8(3) . .
C12 N2 C14 116.6(3) . .
C12 N2 Cu1 122.3(2) . .
C14 N2 Cu1 120.14(19) . .
C16 O5 C15 84.4(6) . .
O5 C15 C16 125.5(6) . 2_566
O5 C15 C16 45.2(4) . .
C16 C15 C16 90.1(5) 2_566 .
O5 C16 C15 128.9(6) . 2_566
O5 C16 C15 50.4(4) . .
C15 C16 C15 89.9(5) 2_566 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 1.998(2) .
Cu1 N2 2.033(3) .
Cu1 Cl2 2.3251(9) 2_667
Cu1 Cl2 2.5472(10) .
Cu1 Cu1 2.8092(10) 2_667
Cl2 Cu1 2.3251(9) 2_667
N1 C3 1.342(4) .
N1 C1 1.348(4) .
C1 C2 1.379(4) .
C2 C5 1.376(4) .
C3 C4 1.378(4) .
C4 C5 1.390(4) .
C5 C6 1.503(4) .
C6 O1 1.200(4) .
C6 O2 1.323(4) .
O2 C7 1.450(3) .
C7 C8 1.489(5) .
C8 O3 1.460(3) .
O3 C9 1.341(3) .
C9 O4 1.198(4) .
C9 C10 1.497(4) 2_666
C10 C11 1.385(4) .
C10 C13 1.396(4) .
C10 C9 1.497(4) 2_666
C11 C12 1.383(4) .
C12 N2 1.343(3) .
C13 C14 1.366(5) .
C14 N2 1.347(4) .
O5 C16 1.332(8) .
O5 C15 1.447(8) .
C15 C16 1.458(8) 2_566
C15 C16 1.869(10) .
C16 C15 1.458(8) 2_566
