#------------------------------------------------------------------------------
#$Date: 2020-07-06 05:00:37 +0300 (Mon, 06 Jul 2020) $
#$Revision: 253812 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/64/7126453.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_7126453
loop_
_publ_author_name
'Khanra, Somnath'
'Ta, Sabyasachi'
'Paladhi, Ankush'
'Ghosh, Milan'
'Ghosh, Subhasis'
'Hira, Sumit Kumar'
'Manna, Partha Partim'
'Brandão, Paula'
'Félix, Vítor'
'Das, Debasis'
_publ_section_title
;
 A polynuclear Cu(ii) complex for real time monitoring of mitochondrial
 cytochrome C release during cellular apoptosis.
;
_journal_issue                   48
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6563
_journal_page_last               6566
_journal_paper_doi               10.1039/d0cc01606c
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C14 H10 Cu N2 O3'
_chemical_formula_weight         317.78
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-02-21 deposited with the CCDC.	2020-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.696(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.4066(6)
_cell_length_b                   18.6435(16)
_cell_length_c                   9.8389(10)
_cell_measurement_reflns_used    486
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      2.95
_cell_volume                     1167.16(19)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Mercury (Macrae et al 2008)'
_computing_publication_material  'Olex2(Dolomanov et al 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'CCD diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            20090
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.121
_diffrn_reflns_theta_min         2.185
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.879
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5998
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            bronze
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_description       plate
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.231
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2477
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0531
_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)+(0.0690P)²+3.7447P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1461
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1984
_reflns_number_total             2477
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc01606c2.cif
_cod_data_source_block           compound_M1
_cod_depositor_comments          'Adding full bibliography for 7126453.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7126453
_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   0.753
_shelx_estimated_absorpt_t_max   0.963
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
Cu1 Cu 0.19048(8) 0.54477(3) 0.48520(6) 0.0180(2) Uani 1 1 d . . . . .
O17 O 0.0085(5) 0.47591(17) 0.3811(3) 0.0177(6) Uani 1 1 d . . . . .
O19 O 0.9372(5) 0.64346(17) 0.3915(3) 0.0196(7) Uani 1 1 d . . . . .
O18 O 0.3830(5) 0.61428(17) 0.5737(3) 0.0200(7) Uani 1 1 d . . . . .
N9 N 0.5695(5) 0.5864(2) 0.3951(4) 0.0184(8) Uani 1 1 d . . . . .
H9 H 0.681562 0.588406 0.351335 0.022 Uiso 1 1 calc R U . . .
N8 N 0.3929(5) 0.5445(2) 0.3564(4) 0.0173(7) Uani 1 1 d . . . . .
C10 C 0.5438(7) 0.6227(2) 0.5076(5) 0.0169(9) Uani 1 1 d . . . . .
C1 C 0.0333(7) 0.4492(2) 0.2566(5) 0.0172(9) Uani 1 1 d . . . . .
C12 C 0.8912(7) 0.6843(2) 0.4979(5) 0.0179(9) Uani 1 1 d . . . . .
C6 C 0.2140(7) 0.4637(2) 0.1888(5) 0.0173(9) Uani 1 1 d . . . . .
C16 C 0.6726(7) 0.7184(2) 0.6704(5) 0.0188(9) Uani 1 1 d . . . . .
H16 H 0.547264 0.712941 0.712347 0.023 Uiso 1 1 calc R U . . .
C7 C 0.3868(7) 0.5088(2) 0.2441(4) 0.0176(9) Uani 1 1 d . . . . .
H7 H 0.504450 0.512308 0.193932 0.021 Uiso 1 1 calc R U . . .
C11 C 0.7045(7) 0.6752(2) 0.5592(4) 0.0176(9) Uani 1 1 d . . . . .
C13 C 1.0376(7) 0.7353(3) 0.5483(5) 0.0219(10) Uani 1 1 d . . . . .
H13 H 1.162258 0.741896 0.506176 0.026 Uiso 1 1 calc R U . . .
C15 C 0.8181(7) 0.7690(3) 0.7210(5) 0.0228(10) Uani 1 1 d . . . . .
H15 H 0.792962 0.798278 0.796455 0.027 Uiso 1 1 calc R U . . .
C14 C 1.0018(7) 0.7767(3) 0.6605(5) 0.0240(10) Uani 1 1 d . . . . .
H14 H 1.104304 0.810688 0.696244 0.029 Uiso 1 1 calc R U . . .
C2 C -0.1228(7) 0.4052(3) 0.1898(5) 0.0217(10) Uani 1 1 d . . . . .
H2 H -0.245602 0.395513 0.232269 0.026 Uiso 1 1 calc R U . . .
C4 C 0.0723(8) 0.3894(3) -0.0021(5) 0.0259(11) Uani 1 1 d . . . . .
H4 H 0.084852 0.369368 -0.089571 0.031 Uiso 1 1 calc R U . . .
C5 C 0.2273(7) 0.4325(3) 0.0616(5) 0.0238(10) Uani 1 1 d . . . . .
H5 H 0.348633 0.441462 0.017182 0.029 Uiso 1 1 calc R U . . .
C3 C -0.1027(8) 0.3757(3) 0.0640(5) 0.0257(11) Uani 1 1 d . . . . .
H3 H -0.210602 0.345359 0.021721 0.031 Uiso 1 1 calc R U . . .
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'
O O 0.0106 0.0060 '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
_geom_angle_publ_flag
N8 Cu1 O18 81.56(14) . . ?
N8 Cu1 O17 93.47(14) . . ?
O18 Cu1 O17 174.83(13) . . ?
N8 Cu1 O17 168.52(15) . 3_566 ?
O18 Cu1 O17 105.05(13) . 3_566 ?
O17 Cu1 O17 80.09(13) . 3_566 ?
N8 Cu1 Cu1 133.18(11) . 3_566 ?
O18 Cu1 Cu1 144.72(9) . 3_566 ?
O17 Cu1 Cu1 40.41(9) . 3_566 ?
O17 Cu1 Cu1 39.68(9) 3_566 3_566 ?
C1 O17 Cu1 126.6(3) . . ?
C1 O17 Cu1 133.4(3) . 3_566 ?
Cu1 O17 Cu1 99.91(13) . 3_566 ?
C10 O18 Cu1 111.2(3) . . ?
C10 N9 N8 109.8(3) . . ?
C10 N9 H9 125.1 . . ?
N8 N9 H9 125.1 . . ?
C7 N8 N9 117.9(4) . . ?
C7 N8 Cu1 127.9(3) . . ?
N9 N8 Cu1 114.2(3) . . ?
O18 C10 N9 122.9(4) . . ?
O18 C10 C11 118.4(4) . . ?
N9 C10 C11 118.7(4) . . ?
O17 C1 C2 119.4(4) . . ?
O17 C1 C6 122.8(4) . . ?
C2 C1 C6 117.8(4) . . ?
O19 C12 C13 117.6(4) . . ?
O19 C12 C11 122.3(4) . . ?
C13 C12 C11 120.1(4) . . ?
C5 C6 C1 118.6(4) . . ?
C5 C6 C7 117.2(4) . . ?
C1 C6 C7 124.2(4) . . ?
C15 C16 C11 121.7(4) . . ?
C15 C16 H16 119.2 . . ?
C11 C16 H16 119.2 . . ?
N8 C7 C6 124.7(4) . . ?
N8 C7 H7 117.6 . . ?
C6 C7 H7 117.6 . . ?
C16 C11 C12 118.4(4) . . ?
C16 C11 C10 119.8(4) . . ?
C12 C11 C10 121.8(4) . . ?
C12 C13 C14 119.9(4) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C16 C15 C14 119.2(4) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C15 C14 C13 120.7(4) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C3 C2 C1 121.5(4) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C5 C4 C3 118.5(4) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
C4 C5 C6 122.6(4) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C2 C3 C4 121.0(4) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
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 N8 1.916(4) . ?
Cu1 O18 1.925(3) . ?
Cu1 O17 1.944(3) . ?
Cu1 O17 1.974(3) 3_566 ?
Cu1 Cu1 2.9991(10) 3_566 ?
O17 C1 1.348(5) . ?
O19 C12 1.354(5) . ?
O18 C10 1.290(5) . ?
N9 C10 1.324(6) . ?
N9 N8 1.390(5) . ?
N9 H9 0.8800 . ?
N8 C7 1.287(6) . ?
C10 C11 1.468(6) . ?
C1 C2 1.397(7) . ?
C1 C6 1.428(6) . ?
C12 C13 1.386(7) . ?
C12 C11 1.412(6) . ?
C6 C5 1.391(6) . ?
C6 C7 1.445(6) . ?
C16 C15 1.378(7) . ?
C16 C11 1.393(6) . ?
C16 H16 0.9500 . ?
C7 H7 0.9500 . ?
C13 C14 1.387(7) . ?
C13 H13 0.9500 . ?
C15 C14 1.387(7) . ?
C15 H15 0.9500 . ?
C14 H14 0.9500 . ?
C2 C3 1.375(7) . ?
C2 H2 0.9500 . ?
C4 C5 1.371(7) . ?
C4 C3 1.384(7) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C3 H3 0.9500 . ?
