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#$Date: 2019-11-23 19:43:23 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234702 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/61/7236160.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_7236160
loop_
_publ_author_name
'Kitos, Alexandros A.'
'Moushi, Eleni E.'
'Manos, Manolis J.'
'Papatriantafyllopoulou, Constantina'
'Tasiopoulos, Anastasios J.'
'Perlepes, Spyros P.'
'Nastopoulos, Vassilios'
_publ_section_title
;
 Solvent-dependent access to mono- and dinuclear copper(ii) assemblies
 based on a flexible imidazole ligand
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              4733
_journal_paper_doi               10.1039/C6CE00445H
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C18 H16 Cl2 Cu N4'
_chemical_formula_sum            'C18 H16 Cl2 Cu N4'
_chemical_formula_weight         422.79
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-04-21 deposited with the CCDC.
2016-05-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0408(5)
_cell_length_b                   7.0121(2)
_cell_length_c                   18.5908(6)
_cell_measurement_reflns_used    4191
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.8486
_cell_measurement_theta_min      2.8957
_cell_volume                     1830.37(10)
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2013)'
_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2013)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2013)'
_computing_molecular_graphics
;ORTEP-3 for Windows (Farrugia, 1997); PLATON (Spek, 1990);
MERCURY (Bruno et al. 2002); DIAMOND (Brandenburg, 2014); 
X-SEED (Barbour, 2001)
;
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4223
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
'Oxford Diffraction SuperNova with Atlas detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8286
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         2.901
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.493
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb 1 2013,16:14:44)
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1982
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0256
_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)+(0.0298P)²+0.8325P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0681
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1706
_reflns_number_total             1982
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce00445h2.cif
_cod_data_source_block           5
_cod_database_code               7236160
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.707
_shelx_estimated_absorpt_t_max   0.841
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C2 C 0.80403(13) 0.0867(2) -0.04441(9) 0.0131(3) Uani 1 1 d . . .
C4 C 0.80640(13) -0.0226(2) 0.06524(9) 0.0149(4) Uani 1 1 d . . .
H4 H 0.8287 -0.0668 0.1093 0.018 Uiso 1 1 calc R U .
C5 C 0.71354(14) 0.0009(2) 0.04733(9) 0.0170(4) Uani 1 1 d . . .
H5 H 0.6607 -0.0243 0.0760 0.020 Uiso 1 1 calc R U .
C6 C 0.83380(13) 0.1536(2) -0.11570(9) 0.0158(4) Uani 1 1 d . . .
C7 C 0.91948(14) 0.2527(3) -0.12350(10) 0.0198(4) Uani 1 1 d . . .
H7 H 0.9559 0.2816 -0.0832 0.024 Uiso 1 1 calc R U .
C8 C 0.95037(17) 0.3080(3) -0.19129(10) 0.0273(5) Uani 1 1 d . . .
H8 H 1.0075 0.3738 -0.1964 0.033 Uiso 1 1 calc R U .
C9 C 0.89612(18) 0.2654(3) -0.25133(10) 0.0321(5) Uani 1 1 d . . .
H9 H 0.9175 0.2998 -0.2969 0.038 Uiso 1 1 calc R U .
C10 C 0.81038(19) 0.1719(3) -0.24347(10) 0.0328(5) Uani 1 1 d . . .
H10 H 0.7735 0.1459 -0.2839 0.039 Uiso 1 1 calc R U .
C11 C 0.77828(16) 0.1160(3) -0.17597(9) 0.0234(4) Uani 1 1 d . . .
H11 H 0.7201 0.0539 -0.1712 0.028 Uiso 1 1 calc R U .
N1 N 0.71343(11) 0.0697(2) -0.02189(8) 0.0157(3) Uani 1 1 d D . .
H1 H 0.6637(10) 0.113(3) -0.0420(9) 0.019 Uiso 1 1 d D U .
N3 N 0.86259(11) 0.0295(2) 0.00755(7) 0.0129(3) Uani 1 1 d . . .
Cl Cl 1.01813(3) 0.25803(6) 0.07480(2) 0.01697(12) Uani 1 1 d . . .
Cu Cu 1.0000 0.0000 0.0000 0.01123(10) Uani 1 2 d S . 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'
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'
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
N3 C2 N1 109.38(15) . .
N3 C2 C6 125.19(16) . .
N1 C2 C6 125.42(16) . .
C5 C4 N3 109.06(15) . .
C5 C4 H4 125.5 . .
N3 C4 H4 125.5 . .
C4 C5 N1 105.88(15) . .
C4 C5 H5 127.1 . .
N1 C5 H5 127.1 . .
C11 C6 C7 119.58(16) . .
C11 C6 C2 120.52(17) . .
C7 C6 C2 119.89(15) . .
C8 C7 C6 120.16(18) . .
C8 C7 H7 119.9 . .
C6 C7 H7 119.9 . .
C9 C8 C7 120.0(2) . .
C9 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
C10 C9 C8 119.86(18) . .
C10 C9 H9 120.1 . .
C8 C9 H9 120.1 . .
C9 C10 C11 120.87(19) . .
C9 C10 H10 119.6 . .
C11 C10 H10 119.6 . .
C10 C11 C6 119.5(2) . .
C10 C11 H11 120.3 . .
C6 C11 H11 120.3 . .
C2 N1 C5 108.77(15) . .
C2 N1 H1 127.5(13) . .
C5 N1 H1 122.6(13) . .
C2 N3 C4 106.90(15) . .
C2 N3 Cu 126.34(11) . .
C4 N3 Cu 126.48(12) . .
N3 Cu N3 180.0 5_755 .
N3 Cu Cl 89.00(4) 5_755 5_755
N3 Cu Cl 91.00(4) . 5_755
N3 Cu Cl 91.00(4) 5_755 .
N3 Cu Cl 89.01(4) . .
Cl Cu Cl 180.0 5_755 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C2 N3 1.330(2) .
C2 N1 1.344(2) .
C2 C6 1.467(2) .
C4 C5 1.356(3) .
C4 N3 1.381(2) .
C4 H4 0.9300 .
C5 N1 1.374(2) .
C5 H5 0.9300 .
C6 C11 1.390(2) .
C6 C7 1.397(3) .
C7 C8 1.388(3) .
C7 H7 0.9300 .
C8 C9 1.384(3) .
C8 H8 0.9300 .
C9 C10 1.379(3) .
C9 H9 0.9300 .
C10 C11 1.390(3) .
C10 H10 0.9300 .
C11 H11 0.9300 .
N1 H1 0.848(9) .
N3 Cu 1.9455(16) .
Cl Cu 2.2962(4) .
Cu N3 1.9455(16) 5_755
Cu Cl 2.2962(4) 5_755
