#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/93/2009355.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2009355
loop_
_publ_author_name
'Mariezcurrena, Raúl A.'
'Mombrú, Alvaro W.'
'Suescun, Leopoldo'
'Kremer, Eduardo'
'González, Ricardo'
_publ_section_title
;
 catena-Poly[[[bis(2-pyridyl)
 ketone-N,N']copper(II)]-di-μ-chloro]
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1989
_journal_page_last               1991
_journal_paper_doi               10.1107/S0108270199011750
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Cu Cl2 (C11 H8 N2 O1)]'
_chemical_formula_moiety         'C11 H8 Cl2 Cu N2 O'
_chemical_formula_sum            'C11 H8 Cl2 Cu N2 O'
_chemical_formula_weight         318.65
_chemical_name_systematic
;
catena-Di-μ-chloro(bis(2-pyridyl) ketone)copper(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.537(14)
_cell_angle_beta                 106.347(14)
_cell_angle_gamma                85.225(12)
_cell_formula_units_Z            2
_cell_length_a                   8.7543(11)
_cell_length_b                   9.9307(15)
_cell_length_c                   7.3140(16)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.58
_cell_measurement_theta_min      20.15
_cell_volume                     578.48(18)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1993)
;
_computing_data_reduction        'MSC/AFC Diffractometer Control Software'
_computing_molecular_graphics    'ZORTEP (Zsolnai & Pritzkow, 1995)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (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  'Rigaku AFC-7S'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_av_sigmaI/netI    0.0547
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2944
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.330
_exptl_absorpt_correction_T_max  0.800
_exptl_absorpt_correction_T_min  0.496
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(Molecular Structure Corporation, 1993)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             318
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.684
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2669
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.038
_refine_ls_R_factor_gt           0.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0347P)²+0.3555P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.096
_reflns_number_gt                2356
_reflns_number_total             2669
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sx1092.cif
_cod_data_source_block           cu1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0347P)^2^+0.3555P] where P = (Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0347P)^2^+0.3555P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        578.48(17)
_cod_database_code               2009355
_cod_database_fobs_code          2009355
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cu 0.46401(3) 0.93926(3) 0.22752(4) 0.03134(12) Uani d . 1 . . Cu
Cl1 0.69038(7) 1.02505(7) 0.48073(9) 0.03641(16) Uani d . 1 . . Cl
Cl2 0.42549(8) 1.15109(7) 0.16617(12) 0.04377(18) Uani d . 1 . . Cl
N1 0.5317(3) 0.7398(2) 0.2319(3) 0.0329(4) Uani d . 1 . . N
C1 0.6838(4) 0.7040(3) 0.2467(4) 0.0407(6) Uani d . 1 . . C
H1 0.752(4) 0.773(4) 0.239(5) 0.044(9) Uiso d . 1 . . H
C2 0.7453(4) 0.5767(3) 0.2773(5) 0.0504(8) Uani d . 1 . . C
H2 0.850(5) 0.558(4) 0.276(6) 0.061(11) Uiso d . 1 . . H
C3 0.6453(5) 0.4837(3) 0.2921(5) 0.0544(9) Uani d . 1 . . C
H3 0.674(5) 0.403(4) 0.312(6) 0.064(11) Uiso d . 1 . . H
C4 0.4877(5) 0.5188(3) 0.2749(4) 0.0472(7) Uani d . 1 . . C
H4 0.417(5) 0.470(4) 0.281(6) 0.063(12) Uiso d . 1 . . H
C5 0.4340(4) 0.6475(3) 0.2448(4) 0.0370(5) Uani d . 1 . . C
C6 0.2584(4) 0.6768(3) 0.2124(4) 0.0412(6) Uani d . 1 . . C
O1 0.1798(3) 0.6187(3) 0.2789(4) 0.0601(6) Uani d . 1 . . O
C7 0.1756(3) 0.7538(3) 0.0653(4) 0.0350(5) Uani d . 1 . . C
C8 0.0233(4) 0.7096(3) -0.0487(5) 0.0471(7) Uani d . 1 . . C
H8 -0.019(4) 0.650(4) -0.017(5) 0.045(9) Uiso d . 1 . . H
C9 -0.0512(4) 0.7627(4) -0.2042(5) 0.0544(8) Uani d . 1 . . C
H9 -0.143(5) 0.721(5) -0.304(7) 0.075(13) Uiso d . 1 . . H
C10 0.0301(4) 0.8591(4) -0.2405(5) 0.0520(8) Uani d . 1 . . C
H10 -0.019(5) 0.897(4) -0.337(6) 0.057(10) Uiso d . 1 . . H
C11 0.1806(3) 0.9035(3) -0.1163(4) 0.0409(6) Uani d . 1 . . C
H11 0.237(5) 0.975(4) -0.128(6) 0.058(10) Uiso d . 1 . . H
N2 0.2533(2) 0.8529(2) 0.0347(3) 0.0320(4) Uani d . 1 . . N
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Cu N2 . . 87.28(9) y
N1 Cu Cl2 . . 165.46(7) y
N2 Cu Cl2 . . 94.90(6) y
N1 Cu Cl1 . . 88.87(6) y
N2 Cu Cl1 . . 171.11(6) y
Cl2 Cu Cl1 . . 90.82(3) y
N1 Cu Cl1 . 2_676 92.03(6) y
N2 Cu Cl1 . 2_676 84.53(6) y
Cl2 Cu Cl1 . 2_676 102.48(3) y
Cl1 Cu Cl1 . 2_676 87.59(3) y
N1 Cu Cl2 . 2_675 83.48(6) y
N2 Cu Cl2 . 2_675 82.66(6) y
Cl2 Cu Cl2 . 2_675 82.56(3) y
Cl1 Cu Cl2 . 2_675 104.87(3) y
Cl1 Cu Cl2 2_676 2_675 166.61(2) y
N1 Cu Cu . 2_676 90.81(6) ?
N2 Cu Cu . 2_676 123.34(6) ?
Cl2 Cu Cu . 2_676 99.87(3) ?
Cl1 Cu Cu . 2_676 48.68(2) ?
Cl1 Cu Cu 2_676 2_676 38.914(17) ?
Cl2 Cu Cu 2_675 2_676 153.20(2) ?
N1 Cu Cu . 2_675 116.65(6) ?
N2 Cu Cu . 2_675 87.11(6) ?
Cl2 Cu Cu . 2_675 49.29(2) ?
Cl1 Cu Cu . 2_675 101.78(2) ?
Cl1 Cu Cu 2_676 2_675 149.68(2) ?
Cl2 Cu Cu 2_675 2_675 33.264(14) ?
Cu Cu Cu 2_676 2_675 141.007(19) ?
Cu Cl1 Cu . 2_676 92.41(3) y
C1 N1 C5 . . 118.1(2) ?
C1 N1 Cu . . 118.79(18) ?
C5 N1 Cu . . 122.59(18) ?
N1 C1 C2 . . 122.7(3) ?
N1 C1 H1 . . 116.5(19) ?
C2 C1 H1 . . 120.7(19) ?
C3 C2 C1 . . 118.8(3) ?
C3 C2 H2 . . 125(2) ?
C1 C2 H2 . . 116(2) ?
C2 C3 C4 . . 119.0(3) ?
C2 C3 H3 . . 125(3) ?
C4 C3 H3 . . 116(3) ?
C3 C4 C5 . . 119.3(3) ?
C3 C4 H4 . . 127(3) ?
C5 C4 H4 . . 114(3) ?
N1 C5 C4 . . 122.0(3) ?
N1 C5 C6 . . 120.4(2) ?
C4 C5 C6 . . 117.4(3) ?
O1 C6 C7 . . 119.5(3) ?
O1 C6 C5 . . 119.7(3) ?
C7 C6 C5 . . 119.6(2) ?
N2 C7 C8 . . 121.8(3) ?
N2 C7 C6 . . 120.7(2) ?
C8 C7 C6 . . 117.2(3) ?
C9 C8 C7 . . 120.1(3) ?
C9 C8 H8 . . 124(2) ?
C7 C8 H8 . . 116(2) ?
C10 C9 C8 . . 118.1(3) ?
C10 C9 H9 . . 117(3) ?
C8 C9 H9 . . 123(3) ?
C9 C10 C11 . . 119.3(3) ?
C9 C10 H10 . . 118(3) ?
C11 C10 H10 . . 122(3) ?
N2 C11 C10 . . 122.9(3) ?
N2 C11 H11 . . 115(2) ?
C10 C11 H11 . . 122(2) ?
C11 N2 C7 . . 117.7(2) ?
C11 N2 Cu . . 120.15(19) ?
C7 N2 Cu . . 121.81(17) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu N1 . 2.027(2) y
Cu N2 . 2.039(2) y
Cu Cl2 . 2.2665(7) y
Cu Cl1 . 2.3010(8) y
Cu Cl1 2_676 2.7511(9) y
Cu Cl2 2_675 3.1325(11) y
Cu Cu 2_676 3.6599(11) ?
Cu Cu 2_675 4.0974(10) ?
Cl1 Cu 2_676 2.7511(8) ?
N1 C1 . 1.333(4) ?
N1 C5 . 1.346(3) ?
C1 C2 . 1.392(4) ?
C1 H1 . 0.97(3) ?
C2 C3 . 1.372(5) ?
C2 H2 . 0.93(4) ?
C3 C4 . 1.375(5) ?
C3 H3 . 0.87(4) ?
C4 C5 . 1.387(4) ?
C4 H4 . 0.84(4) ?
C5 C6 . 1.506(4) ?
C6 O1 . 1.215(3) ?
C6 C7 . 1.503(4) ?
C7 N2 . 1.348(3) ?
C7 C8 . 1.381(4) ?
C8 C9 . 1.379(5) ?
C8 H8 . 0.84(3) ?
C9 C10 . 1.369(5) ?
C9 H9 . 0.94(5) ?
C10 C11 . 1.387(4) ?
C10 H10 . 0.89(4) ?
C11 N2 . 1.335(3) ?
C11 H11 . 0.94(4) ?
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
N1 Cu Cl1 Cu . 2_676 -92.08(6)
N2 Cu Cl1 Cu . 2_676 -27.7(4)
Cl2 Cu Cl1 Cu . 2_676 102.46(3)
Cl1 Cu Cl1 Cu 2_676 2_676 0.0
Cl2 Cu Cl1 Cu 2_675 2_676 -175.024(19)
Cu Cu Cl1 Cu 2_675 2_676 150.91(2)
N2 Cu N1 C1 . . 145.1(2)
Cl2 Cu N1 C1 . . 46.0(4)
Cl1 Cu N1 C1 . . -42.88(19)
Cl1 Cu N1 C1 2_676 . -130.43(19)
Cl2 Cu N1 C1 2_675 . 62.22(19)
Cu Cu N1 C1 2_676 . -91.53(19)
Cu Cu N1 C1 2_675 . 59.7(2)
N2 Cu N1 C5 . . -43.1(2)
Cl2 Cu N1 C5 . . -142.2(2)
Cl1 Cu N1 C5 . . 128.88(19)
Cl1 Cu N1 C5 2_676 . 41.33(19)
Cl2 Cu N1 C5 2_675 . -126.0(2)
Cu Cu N1 C5 2_676 . 80.23(19)
Cu Cu N1 C5 2_675 . -128.50(18)
C5 N1 C1 C2 . . -0.8(4)
Cu N1 C1 C2 . . 171.3(2)
N1 C1 C2 C3 . . 0.3(5)
C1 C2 C3 C4 . . 0.5(5)
C2 C3 C4 C5 . . -0.6(4)
C1 N1 C5 C4 . . 0.7(4)
Cu N1 C5 C4 . . -171.1(2)
C1 N1 C5 C6 . . -175.0(2)
Cu N1 C5 C6 . . 13.2(3)
C3 C4 C5 N1 . . 0.0(4)
C3 C4 C5 C6 . . 175.8(3)
N1 C5 C6 O1 . . -158.7(3)
C4 C5 C6 O1 . . 25.4(4)
N1 C5 C6 C7 . . 33.4(4)
C4 C5 C6 C7 . . -142.5(3)
O1 C6 C7 N2 . . 160.0(3)
C5 C6 C7 N2 . . -32.1(4)
O1 C6 C7 C8 . . -25.9(4)
C5 C6 C7 C8 . . 142.1(3)
N2 C7 C8 C9 . . 2.7(4)
C6 C7 C8 C9 . . -171.4(3)
C7 C8 C9 C10 . . 0.0(5)
C8 C9 C10 C11 . . -2.3(5)
C9 C10 C11 N2 . . 2.3(5)
C10 C11 N2 C7 . . 0.3(4)
C10 C11 N2 Cu . . -173.5(2)
C8 C7 N2 C11 . . -2.8(4)
C6 C7 N2 C11 . . 171.1(2)
C8 C7 N2 Cu . . 170.9(2)
C6 C7 N2 Cu . . -15.2(3)
N1 Cu N2 C11 . . -142.5(2)
Cl2 Cu N2 C11 . . 23.1(2)
Cl1 Cu N2 C11 . . 153.1(3)
Cl1 Cu N2 C11 2_676 . 125.2(2)
Cl2 Cu N2 C11 2_675 . -58.7(2)
Cu Cu N2 C11 2_676 . 128.36(19)
Cu Cu N2 C11 2_675 . -25.6(2)
N1 Cu N2 C7 . . 44.0(2)
Cl2 Cu N2 C7 . . -150.37(19)
Cl1 Cu N2 C7 . . -20.5(5)
Cl1 Cu N2 C7 2_676 . -48.27(19)
Cl2 Cu N2 C7 2_675 . 127.8(2)
Cu Cu N2 C7 2_676 . -45.2(2)
Cu Cu N2 C7 2_675 . 160.91(19)
