#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:43:35 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180516 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/85/7218554.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_7218554
loop_
_publ_author_name
'Chattopadhyay, Shouvik'
'Bhattacharyya, Anik'
'Bhaumik, Prasanta Kumar'
'Jana, Partha'
'Frontera, Antonio'
'Bauza, Antonio'
'Drew, Michael G. B.'
_publ_section_title
;
 A combined experimental and computational study of supramolecular
 assemblies in ternary copper(II) complexes with a tetradentate N4 donor
 Schiff base and halides
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA09701G
_journal_year                    2014
_chemical_formula_sum            'C17 H20 Cl2 Cu N4 O4'
_chemical_formula_weight         478.81
_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                92.630(4)
_cell_angle_beta                 94.799(4)
_cell_angle_gamma                96.103(3)
_cell_formula_units_Z            2
_cell_length_a                   8.4513(4)
_cell_length_b                   8.8335(4)
_cell_length_c                   13.1616(6)
_cell_measurement_reflns_used    15689
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.72
_cell_volume                     972.09(8)
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_publication_material  'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'Oxford Diffaction X-Calibur System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_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  0.0379
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15689
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.72
_diffrn_standards_decay_%        n/a
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_number         n/a
_exptl_absorpt_coefficient_mu    1.430
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6352
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             490
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.111
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         4420
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0478
_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)+(0.0654P)²+0.9107P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1284
_reflns_number_gt                3645
_reflns_number_total             4420
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra09701g2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7218554
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 0.09505(5) 0.20221(4) 0.25041(3) 0.04687(14) Uani 1 1 d .
Cl2 Cl 0.51645(9) 0.50465(9) 0.21374(6) 0.04548(19) Uani 1 1 d .
Cl1 Cl -0.12350(13) 0.04052(11) 0.30672(8) 0.0687(3) Uani 1 1 d .
N4 N -0.0186(3) 0.2481(3) 0.11778(19) 0.0440(6) Uani 1 1 d .
N3 N 0.2357(3) 0.1164(3) 0.1510(2) 0.0448(6) Uani 1 1 d .
N2 N 0.2508(3) 0.1815(3) 0.3681(2) 0.0495(6) Uani 1 1 d .
N1 N 0.0901(3) 0.4109(3) 0.33075(18) 0.0411(5) Uani 1 1 d .
O1 O 0.4535(4) 0.4249(4) 0.1206(2) 0.0867(9) Uani 1 1 d .
C13 C 0.0627(4) 0.2243(3) 0.0363(2) 0.0408(6) Uani 1 1 d .
O3 O 0.6544(4) 0.5996(4) 0.1968(3) 0.0969(11) Uani 1 1 d .
C17 C -0.1601(4) 0.3021(4) 0.1049(2) 0.0498(7) Uani 1 1 d .
H17 H -0.2192 0.3126 0.1609 0.060 Uiso 1 1 calc R
C5 C 0.1861(3) 0.4225(3) 0.4180(2) 0.0423(6) Uani 1 1 d .
C1 C 0.0112(4) 0.5292(4) 0.3069(3) 0.0491(7) Uani 1 1 d .
H1 H -0.0564 0.5216 0.2469 0.059 Uiso 1 1 calc R
C14 C 0.0061(4) 0.2603(4) -0.0599(2) 0.0515(7) Uani 1 1 d .
H14 H 0.0633 0.2430 -0.1159 0.062 Uiso 1 1 calc R
C4 C 0.2038(4) 0.5532(4) 0.4827(3) 0.0515(8) Uani 1 1 d .
H4 H 0.2703 0.5586 0.5431 0.062 Uiso 1 1 calc R
C12 C 0.2104(4) 0.1495(3) 0.0585(2) 0.0433(6) Uani 1 1 d .
O2 O 0.5640(5) 0.3989(4) 0.2850(2) 0.0894(10) Uani 1 1 d .
C6 C 0.2722(4) 0.2877(4) 0.4376(2) 0.0465(7) Uani 1 1 d .
O4 O 0.4028(4) 0.5901(5) 0.2548(3) 0.0925(10) Uani 1 1 d .
C16 C -0.2208(4) 0.3426(4) 0.0108(3) 0.0534(8) Uani 1 1 d .
H16 H -0.3180 0.3831 0.0038 0.064 Uiso 1 1 calc R
C3 C 0.1221(5) 0.6747(4) 0.4568(3) 0.0603(9) Uani 1 1 d .
H3 H 0.1324 0.7630 0.4992 0.072 Uiso 1 1 calc R
C2 C 0.0259(5) 0.6629(4) 0.3678(3) 0.0576(9) Uani 1 1 d .
H2 H -0.0295 0.7438 0.3481 0.069 Uiso 1 1 calc R
C10 C 0.3694(4) 0.0324(4) 0.1865(3) 0.0580(9) Uani 1 1 d .
H10A H 0.4654 0.1027 0.2023 0.070 Uiso 1 1 calc R
H10B H 0.3894 -0.0408 0.1331 0.070 Uiso 1 1 calc R
C15 C -0.1371(4) 0.3227(4) -0.0717(3) 0.0560(8) Uani 1 1 d .
H15 H -0.1759 0.3507 -0.1356 0.067 Uiso 1 1 calc R
C11 C 0.3108(5) 0.1188(5) -0.0258(3) 0.0634(9) Uani 1 1 d .
H11A H 0.4130 0.0945 0.0022 0.095 Uiso 1 1 calc R
H11B H 0.3251 0.2075 -0.0649 0.095 Uiso 1 1 calc R
H11C H 0.2592 0.0344 -0.0691 0.095 Uiso 1 1 calc R
C9 C 0.3282(5) -0.0493(4) 0.2800(3) 0.0684(10) Uani 1 1 d .
H9A H 0.2192 -0.0975 0.2684 0.082 Uiso 1 1 calc R
H9B H 0.3972 -0.1294 0.2893 0.082 Uiso 1 1 calc R
C7 C 0.3754(5) 0.2821(5) 0.5346(3) 0.0689(10) Uani 1 1 d .
H7A H 0.4846 0.2806 0.5198 0.103 Uiso 1 1 calc R
H7B H 0.3417 0.1916 0.5684 0.103 Uiso 1 1 calc R
H7C H 0.3664 0.3703 0.5783 0.103 Uiso 1 1 calc R
C8 C 0.3432(5) 0.0493(4) 0.3762(3) 0.0691(11) Uani 1 1 d .
H8A H 0.3068 -0.0114 0.4310 0.083 Uiso 1 1 calc R
H8B H 0.4550 0.0856 0.3938 0.083 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'
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'
N N 0.0061 0.0033 '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
N2 Cu1 N4 166.64(12)
N2 Cu1 N3 92.32(11)
N4 Cu1 N3 79.44(10)
N2 Cu1 N1 79.48(10)
N4 Cu1 N1 99.10(10)
N3 Cu1 N1 136.04(10)
N2 Cu1 Cl1 97.19(9)
N4 Cu1 Cl1 96.03(8)
N3 Cu1 Cl1 119.56(8)
N1 Cu1 Cl1 104.35(7)
O3 Cl2 O4 110.7(2)
O3 Cl2 O2 106.8(2)
O4 Cl2 O2 109.4(2)
O3 Cl2 O1 109.2(2)
O4 Cl2 O1 111.3(2)
O2 Cl2 O1 109.4(2)
C17 N4 C13 119.4(3)
C17 N4 Cu1 126.6(2)
C13 N4 Cu1 114.05(19)
C12 N3 C10 122.4(3)
C12 N3 Cu1 116.4(2)
C10 N3 Cu1 121.0(2)
C6 N2 C8 119.8(3)
C6 N2 Cu1 118.0(2)
C8 N2 Cu1 122.3(2)
C1 N1 C5 118.2(3)
C1 N1 Cu1 130.0(2)
C5 N1 Cu1 111.8(2)
N4 C13 C14 121.3(3)
N4 C13 C12 114.4(2)
C14 C13 C12 124.1(3)
N4 C17 C16 121.6(3)
N1 C5 C4 121.7(3)
N1 C5 C6 114.7(3)
C4 C5 C6 123.5(3)
N1 C1 C2 122.6(3)
C13 C14 C15 118.9(3)
C3 C4 C5 119.5(3)
N3 C12 C11 126.6(3)
N3 C12 C13 114.3(3)
C11 C12 C13 119.2(3)
N2 C6 C5 115.8(3)
N2 C6 C7 123.9(3)
C5 C6 C7 120.2(3)
C15 C16 C17 119.4(3)
C2 C3 C4 118.7(3)
C3 C2 C1 119.4(3)
N3 C10 C9 109.3(3)
C16 C15 C14 119.4(3)
C8 C9 C10 114.9(3)
N2 C8 C9 113.0(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cu1 N2 1.975(3)
Cu1 N4 2.000(2)
Cu1 N3 2.015(3)
Cu1 N1 2.089(2)
Cu1 Cl1 2.4013(11)
Cl2 O3 1.402(3)
Cl2 O4 1.410(3)
Cl2 O2 1.418(3)
Cl2 O1 1.420(3)
N4 C17 1.335(4)
N4 C13 1.341(4)
N3 C12 1.271(4)
N3 C10 1.472(4)
N2 C6 1.268(4)
N2 C8 1.476(4)
N1 C1 1.334(4)
N1 C5 1.343(4)
C13 C14 1.379(4)
C13 C12 1.488(4)
C17 C16 1.378(4)
C5 C4 1.390(4)
C5 C6 1.482(4)
C1 C2 1.386(5)
C14 C15 1.382(5)
C4 C3 1.377(5)
C12 C11 1.484(5)
C6 C7 1.491(4)
C16 C15 1.360(5)
C3 C2 1.362(6)
C10 C9 1.502(5)
C9 C8 1.491(6)
