#------------------------------------------------------------------------------
#$Date: 2021-07-06 11:25:48 +0300 (Tue, 06 Jul 2021) $
#$Revision: 267291 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/39/1563978.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_1563978
loop_
_publ_author_name
'Jana, Abhimanyu'
'Brandão, Paula'
'Mondal, Gopinath'
'Bera, Pradip'
'Santra, Ananyakumari'
'Jana, Atish Dipankar'
'Mokhamatam, Raveendra Babu'
'Manna, Sunil Kumar'
'Bhattacharyya, Nandan'
'Bera, Pulakesh'
_publ_section_title
;
 Synthesis, characterization, cytotoxicity effect and DNA cleavage study
 of symmetric dinuclear chloro and azido bridged copper(II) complexes of
 napthyl-pyrazole based ligand
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              621
_journal_page_last               634
_journal_paper_doi               10.1016/j.ica.2018.06.054
_journal_volume                  482
_journal_year                    2018
_chemical_formula_sum            'C17 H19 Cl2 Cu N3'
_chemical_formula_weight         399.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 100.274(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8067(7)
_cell_length_b                   9.0081(5)
_cell_length_c                   16.1868(9)
_cell_measurement_reflns_used    513
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.80
_cell_volume                     1693.96(17)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23100
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.229
_diffrn_reflns_theta_min         2.347
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.606
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_description       Block
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.060
_exptl_transmission_factor_max   0.7458
_exptl_transmission_factor_min   0.6404
_refine_diff_density_max         1.294
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         4594
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0315
_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)+(0.0428P)²+1.6653P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0847
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4183
_reflns_number_total             4594
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Complex1.cif
_cod_data_source_block           f
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1563978
_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   0.644
_shelx_estimated_absorpt_t_max   0.910
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_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
Cu Cu 0.45528(2) 0.58327(2) 0.40605(2) 0.01540(7) Uani 1 1 d . . . . .
Cl1 Cl 0.56582(4) 0.68594(5) 0.52226(2) 0.02026(10) Uani 1 1 d . . . . .
Cl2 Cl 0.29049(4) 0.66706(6) 0.43831(3) 0.02834(12) Uani 1 1 d . . . . .
N1 N 0.39853(12) 0.55100(16) 0.28318(9) 0.0154(3) Uani 1 1 d . . . . .
N2 N 0.46967(12) 0.46107(16) 0.24811(9) 0.0159(3) Uani 1 1 d . . . . .
N3 N 0.60049(12) 0.48842(16) 0.37439(9) 0.0153(3) Uani 1 1 d . . . . .
H3 H 0.630(2) 0.441(3) 0.4159(18) 0.032(7) Uiso 1 1 d . . . . .
C1 C 0.31648(15) 0.59496(19) 0.21964(11) 0.0177(3) Uani 1 1 d . . . . .
C2 C 0.33584(16) 0.5306(2) 0.14467(11) 0.0211(3) Uani 1 1 d . . . . .
H2 H 0.2906 0.5438 0.0905 0.025 Uiso 1 1 calc R U . . .
C3 C 0.43340(16) 0.4441(2) 0.16476(11) 0.0186(3) Uani 1 1 d . . . . .
C4 C 0.22176(17) 0.6981(2) 0.23107(12) 0.0254(4) Uani 1 1 d . . . . .
H4A H 0.1627 0.6433 0.2541 0.038 Uiso 1 1 calc R U . . .
H4B H 0.1876 0.7412 0.1767 0.038 Uiso 1 1 calc R U . . .
H4C H 0.2527 0.7776 0.2699 0.038 Uiso 1 1 calc R U . . .
C5 C 0.49195(18) 0.3446(2) 0.11222(12) 0.0266(4) Uani 1 1 d . . . . .
H5A H 0.5750 0.3634 0.1242 0.040 Uiso 1 1 calc R U . . .
H5B H 0.4623 0.3639 0.0527 0.040 Uiso 1 1 calc R U . . .
H5C H 0.4771 0.2408 0.1252 0.040 Uiso 1 1 calc R U . . .
C6 C 0.56076(15) 0.38543(19) 0.30520(10) 0.0161(3) Uani 1 1 d . . . . .
H6A H 0.6248 0.3594 0.2759 0.019 Uiso 1 1 calc R U . . .
H6B H 0.5310 0.2931 0.3267 0.019 Uiso 1 1 calc R U . . .
C7 C 0.68577(17) 0.5989(2) 0.35690(13) 0.0241(4) Uani 1 1 d . . . . .
H7A H 0.7059 0.6651 0.4061 0.029 Uiso 1 1 calc R U . . .
H7B H 0.6505 0.6606 0.3085 0.029 Uiso 1 1 calc R U . . .
C8 C 0.79534(17) 0.5284(2) 0.33773(12) 0.0232(4) Uani 1 1 d . . . . .
C9 C 0.87259(18) 0.4645(2) 0.40113(13) 0.0272(4) Uani 1 1 d . . . . .
H9 H 0.8542 0.4635 0.4559 0.033 Uiso 1 1 calc R U . . .
C10 C 0.9765(2) 0.4008(3) 0.38996(16) 0.0343(5) Uani 1 1 d . . . . .
H10 H 1.0273 0.3576 0.4358 0.041 Uiso 1 1 calc R U . . .
C11 C 1.0034(2) 0.4023(3) 0.31004(17) 0.0361(5) Uani 1 1 d . . . . .
H11 H 1.0741 0.3607 0.3011 0.043 Uiso 1 1 calc R U . . .
C12 C 0.92675(17) 0.4652(2) 0.24144(13) 0.0235(4) Uani 1 1 d . . . . .
C13 C 0.9537(2) 0.4648(3) 0.15905(16) 0.0368(5) Uani 1 1 d . . . . .
H13 H 1.0242 0.4226 0.1501 0.044 Uiso 1 1 calc R U . . .
C14 C 0.8804(2) 0.5238(3) 0.09327(15) 0.0395(6) Uani 1 1 d . . . . .
H14 H 0.8991 0.5233 0.0386 0.047 Uiso 1 1 calc R U . . .
C15 C 0.7760(2) 0.5857(2) 0.10722(14) 0.0336(5) Uani 1 1 d . . . . .
H15 H 0.7248 0.6264 0.0608 0.040 Uiso 1 1 calc R U . . .
C16 C 0.7450(2) 0.5899(2) 0.18422(13) 0.0284(4) Uani 1 1 d . . . . .
H16 H 0.6738 0.6332 0.1911 0.034 Uiso 1 1 calc R U . . .
C17 C 0.82098(17) 0.5282(2) 0.25492(12) 0.0232(4) Uani 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'
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
N1 Cu N3 80.72(6) . .
N1 Cu Cl2 97.47(4) . .
N3 Cu Cl2 175.06(4) . .
N1 Cu Cl1 156.45(5) . .
N3 Cu Cl1 89.67(4) . .
Cl2 Cu Cl1 93.680(18) . .
N1 Cu Cl1 104.74(4) . 3_666
N3 Cu Cl1 83.10(4) . 3_666
Cl2 Cu Cl1 92.962(18) . 3_666
Cl1 Cu Cl1 95.282(15) . 3_666
Cu Cl1 Cu 84.718(15) . 3_666
C1 N1 N2 105.72(13) . .
C1 N1 Cu 141.87(12) . .
N2 N1 Cu 112.22(10) . .
C3 N2 N1 112.01(14) . .
C3 N2 C6 130.42(15) . .
N1 N2 C6 117.04(13) . .
C6 N3 C7 114.57(14) . .
C6 N3 Cu 106.59(10) . .
C7 N3 Cu 113.20(11) . .
C6 N3 H3 109.2(19) . .
C7 N3 H3 108(2) . .
Cu N3 H3 105.2(19) . .
N1 C1 C2 109.59(15) . .
N1 C1 C4 122.98(16) . .
C2 C1 C4 127.43(16) . .
C3 C2 C1 106.73(15) . .
C3 C2 H2 126.6 . .
C1 C2 H2 126.6 . .
N2 C3 C2 105.93(15) . .
N2 C3 C5 122.85(16) . .
C2 C3 C5 131.18(16) . .
C1 C4 H4A 109.5 . .
C1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C3 C5 H5A 109.5 . .
C3 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C3 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
N2 C6 N3 106.75(13) . .
N2 C6 H6A 110.4 . .
N3 C6 H6A 110.4 . .
N2 C6 H6B 110.4 . .
N3 C6 H6B 110.4 . .
H6A C6 H6B 108.6 . .
N3 C7 C8 113.03(15) . .
N3 C7 H7A 109.0 . .
C8 C7 H7A 109.0 . .
N3 C7 H7B 109.0 . .
C8 C7 H7B 109.0 . .
H7A C7 H7B 107.8 . .
C9 C8 C17 118.58(19) . .
C9 C8 C7 119.88(18) . .
C17 C8 C7 121.54(17) . .
C8 C9 C10 123.9(2) . .
C8 C9 H9 118.0 . .
C10 C9 H9 118.0 . .
C11 C10 C9 118.0(2) . .
C11 C10 H10 121.0 . .
C9 C10 H10 121.0 . .
C10 C11 C12 120.9(2) . .
C10 C11 H11 119.5 . .
C12 C11 H11 119.5 . .
C11 C12 C17 119.58(19) . .
C11 C12 C13 120.9(2) . .
C17 C12 C13 119.5(2) . .
C14 C13 C12 121.1(2) . .
C14 C13 H13 119.5 . .
C12 C13 H13 119.5 . .
C13 C14 C15 119.0(2) . .
C13 C14 H14 120.5 . .
C15 C14 H14 120.5 . .
C16 C15 C14 123.0(2) . .
C16 C15 H15 118.5 . .
C14 C15 H15 118.5 . .
C15 C16 C17 119.2(2) . .
C15 C16 H16 120.4 . .
C17 C16 H16 120.4 . .
C12 C17 C8 118.93(18) . .
C12 C17 C16 118.26(18) . .
C8 C17 C16 122.81(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu N1 2.0035(14) .
Cu N3 2.0604(14) .
Cu Cl2 2.2339(5) .
Cu Cl1 2.2850(4) .
Cu Cl1 2.7190(5) 3_666
Cl1 Cu 2.7190(5) 3_666
N1 C1 1.341(2) .
N1 N2 1.3615(19) .
N2 C3 1.349(2) .
N2 C6 1.456(2) .
N3 C6 1.465(2) .
N3 C7 1.478(2) .
N3 H3 0.82(3) .
C1 C2 1.400(2) .
C1 C4 1.491(2) .
C2 C3 1.380(3) .
C2 H2 0.9500 .
C3 C5 1.489(2) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.522(3) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.372(3) .
C8 C17 1.426(3) .
C9 C10 1.395(3) .
C9 H9 0.9500 .
C10 C11 1.386(4) .
C10 H10 0.9500 .
C11 C12 1.419(3) .
C11 H11 0.9500 .
C12 C17 1.424(3) .
C12 C13 1.425(3) .
C13 C14 1.355(4) .
C13 H13 0.9500 .
C14 C15 1.407(4) .
C14 H14 0.9500 .
C15 C16 1.361(3) .
C15 H15 0.9500 .
C16 C17 1.434(3) .
C16 H16 0.9500 .
