#------------------------------------------------------------------------------
#$Date: 2015-12-09 14:27:56 +0200 (Wed, 09 Dec 2015) $
#$Revision: 171025 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/18/7221846.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_7221846
loop_
_publ_author_name
'Kounavi, Konstantina A.'
'Kitos, Alexandros A.'
'Moushi, Eleni E.'
'Manos, Manolis J.'
'Papatriantafyllopoulou, Constantina'
'Tasiopoulos, Anastasios J.'
'Perlepes, Spyros P.'
'Nastopoulos, Vassilios'
_publ_section_title
;
 Supramolecular features in the engineering of 3d metal complexes with
 phenyl-substituted imidazoles as ligands: the case of copper(ii)
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              7510
_journal_paper_doi               10.1039/C5CE01222H
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C32 H28 Br2 Cu N4'
_chemical_formula_sum            'C32 H28 Br2 Cu N4'
_chemical_formula_weight         691.94
_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
_audit_update_record
;
2015-08-05 deposited with the CCDC.
2015-08-20 downloaded from the CCDC.
;
_cell_angle_alpha                102.512(6)
_cell_angle_beta                 96.500(6)
_cell_angle_gamma                94.693(5)
_cell_formula_units_Z            1
_cell_length_a                   6.0510(3)
_cell_length_b                   7.5054(4)
_cell_length_c                   15.6246(14)
_cell_measurement_reflns_used    3733
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.238
_cell_measurement_theta_min      3.3613
_cell_volume                     684.14(8)
_computing_cell_refinement       'CrysAlis RED (Agilent Technologies, 2011)'
_computing_data_collection       'CrysAlis CCD (Agilent Technologies, 2011)'
_computing_data_reduction        'CrysAlis RED (Agilent Technologies, 2011)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997); PLATON (Spek, 1990);
MERCURY (Bruno et al. 2002)
;
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
'Agilent Technologies SuperNova with Atlas detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1887
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4261
_diffrn_reflns_theta_full        28.50
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_min         3.37
_exptl_absorpt_coefficient_mu    3.748
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Empirical absorption correction using spherical harmonics, implemented 
in SCALE3 ABSPACK scaling algorithm (CrysAlisPro, Agilent Technologies,
Version 1.171.34.49)
;
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             347
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.307
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         4261
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0485
_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)+(0.0091P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1040
_reflns_number_gt                2627
_reflns_number_total             4261
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c5ce01222h2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7221845--7221855.cif.'
_cod_database_code               7221846
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
Cu Cu 0.0000 0.5000 0.5000 0.0117(3) Uani 1 2 d S
Br Br -0.15667(13) 0.72921(11) 0.42913(5) 0.0168(2) Uani 1 1 d .
N1 N -0.4744(9) 0.0843(8) 0.3629(4) 0.0124(14) Uani 1 1 d .
C2 C -0.3697(10) 0.2062(9) 0.4316(4) 0.0108(14) Uani 1 1 d U
H2 H -0.4134 0.2230 0.4877 0.013 Uiso 1 1 calc R
N3 N -0.1952(8) 0.3032(8) 0.4133(4) 0.0120(14) Uani 1 1 d U
C4 C -0.1859(11) 0.2367(9) 0.3264(4) 0.0107(16) Uani 1 1 d .
C5 C -0.3591(10) 0.0951(9) 0.2904(5) 0.0096(16) Uani 1 1 d U
C6 C -0.6711(9) -0.0386(9) 0.3606(4) 0.0119(16) Uani 1 1 d U
H6A H -0.7074 -0.0292 0.4195 0.018 Uiso 1 1 calc R
H6B H -0.6436 -0.1623 0.3361 0.018 Uiso 1 1 calc R
H6C H -0.7939 -0.0065 0.3245 0.018 Uiso 1 1 calc R
C7 C -0.0215(10) 0.3158(9) 0.2755(5) 0.0096(16) Uani 1 1 d U
C8 C 0.1968(11) 0.3868(10) 0.3168(5) 0.0167(18) Uani 1 1 d .
H8 H 0.2401 0.3801 0.3749 0.020 Uiso 1 1 calc R
C9 C 0.3435(11) 0.4644(10) 0.2731(5) 0.0145(17) Uani 1 1 d U
H9 H 0.4873 0.5089 0.3013 0.017 Uiso 1 1 calc R
C10 C 0.2828(11) 0.4784(10) 0.1872(5) 0.0152(17) Uani 1 1 d U
H10 H 0.3848 0.5324 0.1575 0.018 Uiso 1 1 calc R
C11 C 0.0684(11) 0.4113(10) 0.1454(5) 0.0169(18) Uani 1 1 d .
H11 H 0.0235 0.4227 0.0881 0.020 Uiso 1 1 calc R
C12 C -0.0800(11) 0.3258(10) 0.1909(5) 0.0127(17) Uani 1 1 d U
H12 H -0.2215 0.2751 0.1622 0.015 Uiso 1 1 calc R
C13 C -0.4209(11) -0.0195(10) 0.2040(5) 0.0111(16) Uani 1 1 d U
C14 C -0.2725(11) -0.1426(10) 0.1668(5) 0.0131(17) Uani 1 1 d .
H14 H -0.1409 -0.1555 0.2008 0.016 Uiso 1 1 calc R
C15 C -0.3216(12) -0.2427(11) 0.0811(5) 0.024(2) Uani 1 1 d .
H15 H -0.2171 -0.3157 0.0568 0.028 Uiso 1 1 calc R
C16 C -0.5254(11) -0.2382(10) 0.0289(4) 0.0179(18) Uani 1 1 d .
H16 H -0.5581 -0.3084 -0.0287 0.021 Uiso 1 1 calc R
C17 C -0.6750(12) -0.1262(10) 0.0662(5) 0.0207(19) Uani 1 1 d .
H17 H -0.8120 -0.1222 0.0334 0.025 Uiso 1 1 calc R
C18 C -0.6249(10) -0.0189(9) 0.1518(4) 0.0098(16) Uani 1 1 d .
H18 H -0.7295 0.0552 0.1751 0.012 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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 Cu N3 180.000(1) . 2_566
N3 Cu Br 90.17(16) . .
N3 Cu Br 89.83(16) 2_566 .
N3 Cu Br 89.83(16) . 2_566
N3 Cu Br 90.17(16) 2_566 2_566
Br Cu Br 180.0 . 2_566
C2 N1 C5 107.4(5) . .
C2 N1 C6 127.0(6) . .
C5 N1 C6 125.5(6) . .
N3 C2 N1 113.5(6) . .
N3 C2 H2 123.2 . .
N1 C2 H2 123.2 . .
C2 N3 C4 105.2(6) . .
C2 N3 Cu 124.8(4) . .
C4 N3 Cu 130.0(4) . .
N3 C4 C5 110.6(6) . .
N3 C4 C7 123.6(6) . .
C5 C4 C7 125.7(6) . .
C4 C5 N1 103.2(6) . .
C4 C5 C13 132.8(7) . .
N1 C5 C13 123.9(6) . .
N1 C6 H6A 109.5 . .
N1 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
N1 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C12 C7 C8 118.5(7) . .
C12 C7 C4 121.3(6) . .
C8 C7 C4 120.2(7) . .
C9 C8 C7 120.9(7) . .
C9 C8 H8 119.5 . .
C7 C8 H8 119.5 . .
C10 C9 C8 120.8(7) . .
C10 C9 H9 119.6 . .
C8 C9 H9 119.6 . .
C9 C10 C11 119.4(7) . .
C9 C10 H10 120.3 . .
C11 C10 H10 120.3 . .
C12 C11 C10 119.0(7) . .
C12 C11 H11 120.5 . .
C10 C11 H11 120.5 . .
C7 C12 C11 121.3(7) . .
C7 C12 H12 119.3 . .
C11 C12 H12 119.3 . .
C18 C13 C14 116.6(6) . .
C18 C13 C5 123.4(7) . .
C14 C13 C5 120.0(6) . .
C15 C14 C13 120.6(7) . .
C15 C14 H14 119.7 . .
C13 C14 H14 119.7 . .
C14 C15 C16 121.9(7) . .
C14 C15 H15 119.0 . .
C16 C15 H15 119.0 . .
C17 C16 C15 117.7(7) . .
C17 C16 H16 121.2 . .
C15 C16 H16 121.2 . .
C16 C17 C18 121.2(7) . .
C16 C17 H17 119.4 . .
C18 C17 H17 119.4 . .
C17 C18 C13 121.8(7) . .
C17 C18 H18 119.1 . .
C13 C18 H18 119.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu N3 1.974(5) .
Cu N3 1.974(5) 2_566
Cu Br 2.4370(9) .
Cu Br 2.4371(9) 2_566
N1 C2 1.309(8) .
N1 C5 1.411(8) .
N1 C6 1.437(7) .
C2 N3 1.326(7) .
C2 H2 0.9300 .
N3 C4 1.352(8) .
C4 C5 1.404(8) .
C4 C7 1.504(9) .
C5 C13 1.424(9) .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 C12 1.349(9) .
C7 C8 1.410(8) .
C8 C9 1.348(9) .
C8 H8 0.9300 .
C9 C10 1.381(9) .
C9 H9 0.9300 .
C10 C11 1.386(8) .
C10 H10 0.9300 .
C11 C12 1.404(8) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C18 1.401(8) .
C13 C14 1.422(9) .
C14 C15 1.371(9) .
C14 H14 0.9300 .
C15 C16 1.407(9) .
C15 H15 0.9300 .
C16 C17 1.377(9) .
C16 H16 0.9300 .
C17 C18 1.390(9) .
C17 H17 0.9300 .
C18 H18 0.9300 .
