#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:12:39 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179681 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/03/7000300.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_7000300
loop_
_publ_author_name
'Lee, Young Hoon'
'Harrowfield, Jack'
'Kim, Yang'
'Lim, Woo Taik'
'Park, Yu Cheol'
'Thuéry, Pierre'
_publ_section_title
;
 Functionalised azetidines as ligands: pyridyl-complemented
 coordination
;
_journal_issue                   3
_journal_name_full               'Dalton Transactions'
_journal_page_first              434
_journal_page_last               442
_journal_paper_doi               10.1039/b812295d
_journal_year                    2009
_chemical_formula_sum            'C11 H19 Cl2 Cu N3 O'
_chemical_formula_weight         343.73
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 126.79(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.943(5)
_cell_length_b                   8.1320(16)
_cell_length_c                   17.501(4)
_cell_measurement_reflns_used    6286
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.41
_cell_measurement_theta_min      2.12
_cell_volume                     2956.8(16)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1999)'
_computing_publication_material
'SHELXTL (Sheldrick, 1999); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'ADSC Quantum 210'
_diffrn_measurement_method       'two φ and two ω scans with 2° steps'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Synchrotron Radiation'
_diffrn_radiation_type           'Synchrotron Radiation'
_diffrn_radiation_wavelength     0.76999
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6079
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         30.41
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.831
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Dark Green'
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       0.0066(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         3378
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0519
_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)+(0.1042P)²+1.6242P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1462
_refine_ls_wR_factor_ref         0.1503
_reflns_number_gt                2976
_reflns_number_total             3378
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b812295d.txt
_cod_data_source_block           yk0644
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        2956.8(15)
_cod_database_code               7000300
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+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 0.102721(14) 0.94012(4) 0.47567(2) 0.04215(19) Uani 1 1 d . . .
Cl1 Cl 0.09163(4) 1.17451(10) 0.54521(7) 0.0613(3) Uani 1 1 d . . .
Cl2 Cl 0.10255(4) 1.01057(13) 0.34231(5) 0.0589(3) Uani 1 1 d . . .
N1 N 0.20126(11) 0.9499(2) 0.56683(17) 0.0387(5) Uani 1 1 d . . .
N2 N 0.10859(10) 0.7047(3) 0.52037(16) 0.0392(5) Uani 1 1 d . . .
N3 N 0.00793(12) 0.8924(4) 0.38735(19) 0.0531(6) Uani 1 1 d . . .
H3A H -0.0115 0.9286 0.4129 0.064 Uiso 1 1 calc R . .
H3B H -0.0100 0.9432 0.3310 0.064 Uiso 1 1 calc R . .
C1 C 0.22721(14) 1.0930(3) 0.5684(2) 0.0453(6) Uani 1 1 d . . .
H1 H 0.1997 1.1784 0.5306 0.054 Uiso 1 1 calc R . .
C2 C 0.29287(13) 1.1208(4) 0.6233(2) 0.0455(6) Uani 1 1 d . . .
H2 H 0.3092 1.2225 0.6232 0.055 Uiso 1 1 calc R . .
C3 C 0.33292(13) 0.9935(4) 0.6778(2) 0.0473(6) Uani 1 1 d . . .
H3 H 0.3773 1.0075 0.7151 0.057 Uiso 1 1 calc R . .
C4 C 0.30715(12) 0.8436(4) 0.6772(2) 0.0470(6) Uani 1 1 d . . .
H4 H 0.3342 0.7569 0.7143 0.056 Uiso 1 1 calc R . .
C5 C 0.24077(11) 0.8236(3) 0.62119(17) 0.0352(5) Uani 1 1 d . . .
C6 C 0.20984(12) 0.6641(3) 0.61817(18) 0.0395(5) Uani 1 1 d . . .
C7 C 0.25773(17) 0.5307(4) 0.6828(3) 0.0618(9) Uani 1 1 d . . .
H7A H 0.2349 0.4332 0.6772 0.093 Uiso 1 1 calc R . .
H7B H 0.2836 0.5682 0.7477 0.093 Uiso 1 1 calc R . .
H7C H 0.2850 0.5066 0.6641 0.093 Uiso 1 1 calc R . .
C8 C 0.15424(14) 0.6924(4) 0.62614(19) 0.0443(6) Uani 1 1 d . . .
H8A H 0.1461 0.5992 0.6522 0.053 Uiso 1 1 calc R . .
H8B H 0.1583 0.7932 0.6590 0.053 Uiso 1 1 calc R . .
C9 C 0.15577(13) 0.6126(3) 0.5132(2) 0.0443(6) Uani 1 1 d . . .
H9A H 0.1609 0.6580 0.4669 0.053 Uiso 1 1 calc R . .
H9B H 0.1481 0.4950 0.5045 0.053 Uiso 1 1 calc R . .
C10 C 0.04312(15) 0.6381(4) 0.4723(3) 0.0550(7) Uani 1 1 d . . .
H10A H 0.0270 0.6648 0.5085 0.066 Uiso 1 1 calc R . .
H10B H 0.0436 0.5194 0.4672 0.066 Uiso 1 1 calc R . .
C11 C 0.00052(14) 0.7143(4) 0.3739(2) 0.0607(8) Uani 1 1 d . . .
H11A H 0.0136 0.6779 0.3350 0.073 Uiso 1 1 calc R . .
H11B H -0.0440 0.6830 0.3424 0.073 Uiso 1 1 calc R . .
O1 O 0.46815(14) 1.2016(4) 0.8240(2) 0.280(6) Uani 1 1 d R . .
H1A' H 0.4514 1.3108 0.7961 0.336 Uiso 1 1 calc R . .
H1A" H 0.4963 1.2730 0.8736 0.336 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'
N N 0.0061 0.0033 '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'
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
N3 Cu1 N2 83.65(10) . . ?
N3 Cu1 N1 171.06(10) . . ?
N2 Cu1 N1 88.04(8) . . ?
N3 Cu1 Cl1 94.67(9) . . ?
N2 Cu1 Cl1 124.21(7) . . ?
N1 Cu1 Cl1 92.73(7) . . ?
N3 Cu1 Cl2 90.54(9) . . ?
N2 Cu1 Cl2 123.60(7) . . ?
N1 Cu1 Cl2 91.31(8) . . ?
Cl1 Cu1 Cl2 112.16(4) . . ?
C1 N1 C5 119.0(2) . . ?
C1 N1 Cu1 115.32(18) . . ?
C5 N1 Cu1 125.65(17) . . ?
C10 N2 C8 118.2(2) . . ?
C10 N2 C9 119.1(2) . . ?
C8 N2 C9 89.3(2) . . ?
C10 N2 Cu1 109.28(18) . . ?
C8 N2 Cu1 111.21(16) . . ?
C9 N2 Cu1 108.28(16) . . ?
C11 N3 Cu1 107.34(19) . . ?
N1 C1 C2 123.5(3) . . ?
C3 C2 C1 117.7(3) . . ?
C2 C3 C4 119.9(3) . . ?
C3 C4 C5 119.7(2) . . ?
N1 C5 C4 120.2(2) . . ?
N1 C5 C6 117.6(2) . . ?
C4 C5 C6 122.2(2) . . ?
C5 C6 C7 114.0(2) . . ?
C5 C6 C8 112.0(2) . . ?
C7 C6 C8 115.4(2) . . ?
C5 C6 C9 110.9(2) . . ?
C7 C6 C9 116.2(2) . . ?
C8 C6 C9 85.21(19) . . ?
N2 C8 C6 89.33(19) . . ?
N2 C9 C6 88.34(19) . . ?
N2 C10 C11 107.8(2) . . ?
N3 C11 C10 106.6(2) . . ?
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 2.009(3) . ?
Cu1 N2 2.039(2) . ?
Cu1 N1 2.050(2) . ?
Cu1 Cl1 2.3699(9) . ?
Cu1 Cl2 2.4005(9) . ?
N1 C1 1.337(3) . ?
N1 C5 1.357(3) . ?
N2 C10 1.475(3) . ?
N2 C8 1.488(4) . ?
N2 C9 1.503(3) . ?
N3 C11 1.461(4) . ?
C1 C2 1.384(4) . ?
C2 C3 1.369(4) . ?
C3 C4 1.388(4) . ?
C4 C5 1.390(3) . ?
C5 C6 1.510(3) . ?
C6 C7 1.522(4) . ?
C6 C8 1.547(4) . ?
C6 C9 1.559(4) . ?
C10 C11 1.514(5) . ?
