#------------------------------------------------------------------------------
#$Date: 2020-10-06 13:31:41 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257851 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/94/7059445.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_7059445
loop_
_publ_author_name
'Pal, Pampi'
'Das, Kinsuk'
'Hossain, Anowar'
'Frontera, Antonio'
'Mukhopadhyay, Subrata'
_publ_section_title
;
 Supramolecular and theoretical perspectives of
 2,2′:6′,2′′-terpyridine based Ni(ii) and
 Cu(ii) complexes: on the importance of C--H⋯Cl and π⋯π
 interactions
;
_journal_issue                   18
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7310
_journal_page_last               7318
_journal_paper_doi               10.1039/D0NJ00094A
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C15 H11 Cl2 Cu N3'
_chemical_formula_sum            'C15 H11 Cl2 Cu N3'
_chemical_formula_weight         367.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-06-13 deposited with the CCDC.	2020-03-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.686(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6709(10)
_cell_length_b                   8.2581(7)
_cell_length_c                   16.0905(16)
_cell_measurement_reflns_used    2560
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      1.5
_cell_volume                     1413.2(2)
_computing_cell_refinement       'APEX2(Bruker,2007)and SAINT (Bruker,2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT(Bruker,2007)and XPREP(Bruker,2007)'
_computing_molecular_graphics
;    
ORTEP-3 for Windows (Farrugia, 1997), DIAMOND (Brandenburg,
1999) and Mercury (Macrae et al., 2006)
;
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area-detector'
_diffrn_measurement_method       'ω and φ'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_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            20311
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.218
_diffrn_reflns_theta_min         1.915
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.917
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_description       block
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.924
_refine_diff_density_rms         0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         3130
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0240
_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)+(0.1000P)²+0.1636P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.1103
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2886
_reflns_number_total             3130
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj00094a2.cif
_cod_data_source_block           SMSP13_0m_a
_cod_depositor_comments
;Adding full bibliography for 7059444--7059445.cif.

 Adding full bibliography for 7059444--7059445.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7059445
_shelx_shelxl_version_number     2016/6
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.29310(2) 0.43283(3) 0.39028(2) 0.02828(13) Uani 1 1 d . . . . .
Cl1 Cl 0.16384(5) 0.18542(6) 0.37147(3) 0.03601(15) Uani 1 1 d . . . . .
Cl2 Cl 0.36426(6) 0.47652(8) 0.26440(3) 0.04530(17) Uani 1 1 d . . . . .
N3 N 0.44342(16) 0.3073(2) 0.44663(11) 0.0305(3) Uani 1 1 d . . . . .
N1 N 0.15295(16) 0.6042(2) 0.38164(10) 0.0295(3) Uani 1 1 d . . . . .
N2 N 0.27118(15) 0.4719(2) 0.50845(10) 0.0267(3) Uani 1 1 d . . . . .
C11 C 0.44515(18) 0.2988(2) 0.53044(13) 0.0304(4) Uani 1 1 d . . . . .
C13 C 0.6253(2) 0.1263(3) 0.53684(18) 0.0430(5) Uani 1 1 d . . . . .
C14 C 0.6220(2) 0.1343(3) 0.45130(17) 0.0422(5) Uani 1 1 d . . . . .
C15 C 0.53009(19) 0.2259(3) 0.40763(15) 0.0368(5) Uani 1 1 d . . . . .
C6 C 0.17804(19) 0.5679(2) 0.52863(13) 0.0277(4) Uani 1 1 d . . . . .
C10 C 0.34410(19) 0.3926(2) 0.56642(12) 0.0291(4) Uani 1 1 d . . . . .
C12 C 0.5353(2) 0.2101(3) 0.57762(16) 0.0372(5) Uani 1 1 d . . . . .
C1 C 0.0990(2) 0.6722(3) 0.31203(14) 0.0370(5) Uani 1 1 d . . . . .
C8 C 0.2243(2) 0.5017(3) 0.67152(13) 0.0396(5) Uani 1 1 d . . . . .
C9 C 0.3229(2) 0.4048(3) 0.65009(14) 0.0370(5) Uani 1 1 d . . . . .
C2 C 0.0051(2) 0.7861(3) 0.31300(15) 0.0431(5) Uani 1 1 d . . . . .
C7 C 0.1513(2) 0.5868(3) 0.61159(14) 0.0350(5) Uani 1 1 d . . . . .
C5 C 0.11237(17) 0.6488(2) 0.45560(12) 0.0285(4) Uani 1 1 d . . . . .
C4 C 0.0190(2) 0.7636(3) 0.46104(15) 0.0366(4) Uani 1 1 d . . . . .
C3 C -0.0345(2) 0.8327(3) 0.38882(17) 0.0437(5) Uani 1 1 d . . . . .
H6 H 0.204(2) 0.511(3) 0.7218(18) 0.038(6) Uiso 1 1 d . . . . .
H3 H -0.094(3) 0.901(4) 0.389(2) 0.054(8) Uiso 1 1 d . . . . .
H2 H -0.032(3) 0.835(4) 0.262(2) 0.057(9) Uiso 1 1 d . . . . .
H4 H -0.009(2) 0.792(3) 0.5091(19) 0.041(7) Uiso 1 1 d . . . . .
H1 H 0.131(2) 0.643(4) 0.2641(19) 0.042(7) Uiso 1 1 d . . . . .
H5 H 0.088(3) 0.653(4) 0.6266(19) 0.048(8) Uiso 1 1 d . . . . .
H7 H 0.368(3) 0.349(3) 0.6871(19) 0.042(7) Uiso 1 1 d . . . . .
H10 H 0.675(3) 0.082(3) 0.4247(17) 0.034(7) Uiso 1 1 d . . . . .
H9 H 0.679(3) 0.068(3) 0.5623(19) 0.039(7) Uiso 1 1 d . . . . .
H8 H 0.532(2) 0.211(3) 0.6297(19) 0.040(7) Uiso 1 1 d . . . . .
H11 H 0.531(2) 0.242(3) 0.3521(19) 0.038(6) Uiso 1 1 d . . . . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N1 78.96(7) . . ?
N2 Cu1 N3 78.82(7) . . ?
N1 Cu1 N3 156.00(7) . . ?
N2 Cu1 Cl2 157.25(5) . . ?
N1 Cu1 Cl2 97.24(5) . . ?
N3 Cu1 Cl2 99.74(5) . . ?
N2 Cu1 Cl1 98.36(5) . . ?
N1 Cu1 Cl1 99.51(5) . . ?
N3 Cu1 Cl1 92.57(5) . . ?
Cl2 Cu1 Cl1 104.39(2) . . ?
C15 N3 C11 119.23(19) . . ?
C15 N3 Cu1 126.12(16) . . ?
C11 N3 Cu1 114.41(13) . . ?
C1 N1 C5 118.40(18) . . ?
C1 N1 Cu1 127.26(15) . . ?
C5 N1 Cu1 114.34(13) . . ?
C6 N2 C10 121.68(17) . . ?
C6 N2 Cu1 118.99(14) . . ?
C10 N2 Cu1 119.15(13) . . ?
N3 C11 C12 121.82(19) . . ?
N3 C11 C10 114.34(17) . . ?
C12 C11 C10 123.8(2) . . ?
C14 C13 C12 119.1(2) . . ?
C14 C13 H9 119(2) . . ?
C12 C13 H9 122(2) . . ?
C13 C14 C15 119.6(2) . . ?
C13 C14 H10 120.9(19) . . ?
C15 C14 H10 119.5(19) . . ?
N3 C15 C14 121.6(2) . . ?
N3 C15 H11 117.0(17) . . ?
C14 C15 H11 121.0(17) . . ?
N2 C6 C7 120.93(19) . . ?
N2 C6 C5 112.95(17) . . ?
C7 C6 C5 126.12(19) . . ?
N2 C10 C9 120.64(19) . . ?
N2 C10 C11 112.58(17) . . ?
C9 C10 C11 126.8(2) . . ?
C11 C12 C13 118.7(2) . . ?
C11 C12 H8 117.4(18) . . ?
C13 C12 H8 123.9(18) . . ?
N1 C1 C2 122.7(2) . . ?
N1 C1 H1 115.7(19) . . ?
C2 C1 H1 121.5(18) . . ?
C7 C8 C9 121.0(2) . . ?
C7 C8 H6 116.5(19) . . ?
C9 C8 H6 122.4(19) . . ?
C10 C9 C8 118.1(2) . . ?
C10 C9 H7 120.1(19) . . ?
C8 C9 H7 121.8(19) . . ?
C1 C2 C3 118.5(2) . . ?
C1 C2 H2 122(2) . . ?
C3 C2 H2 119.6(19) . . ?
C8 C7 C6 117.6(2) . . ?
C8 C7 H5 120.3(19) . . ?
C6 C7 H5 122.1(19) . . ?
N1 C5 C4 121.81(19) . . ?
N1 C5 C6 114.35(17) . . ?
C4 C5 C6 123.82(19) . . ?
C3 C4 C5 118.8(2) . . ?
C3 C4 H4 119.1(18) . . ?
C5 C4 H4 122.1(18) . . ?
C4 C3 C2 119.8(2) . . ?
C4 C3 H3 122(2) . . ?
C2 C3 H3 118(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 N2 1.9614(16) . ?
Cu1 N1 2.0552(18) . ?
Cu1 N3 2.0572(17) . ?
Cu1 Cl2 2.2496(6) . ?
Cu1 Cl1 2.4699(6) . ?
N3 C15 1.340(3) . ?
N3 C11 1.349(3) . ?
N1 C1 1.340(3) . ?
N1 C5 1.350(2) . ?
N2 C6 1.332(3) . ?
N2 C10 1.336(3) . ?
C11 C12 1.386(3) . ?
C11 C10 1.483(3) . ?
C13 C14 1.376(4) . ?
C13 C12 1.391(3) . ?
C13 H9 0.83(3) . ?
C14 C15 1.384(3) . ?
C14 H10 0.85(3) . ?
C15 H11 0.91(3) . ?
C6 C7 1.396(3) . ?
C6 C5 1.477(3) . ?
C10 C9 1.387(3) . ?
C12 H8 0.84(3) . ?
C1 C2 1.376(3) . ?
C1 H1 0.90(3) . ?
C8 C7 1.381(3) . ?
C8 C9 1.387(3) . ?
C8 H6 0.86(3) . ?
C9 H7 0.87(3) . ?
C2 C3 1.378(4) . ?
C2 H2 0.97(3) . ?
C7 H5 0.91(3) . ?
C5 C4 1.384(3) . ?
C4 C3 1.376(4) . ?
C4 H4 0.88(3) . ?
C3 H3 0.85(3) . ?
