#------------------------------------------------------------------------------
#$Date: 2025-04-03 08:32:21 +0300 (Thu, 03 Apr 2025) $
#$Revision: 298703 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/04/7130426.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_7130426
loop_
_publ_author_name
'Debnath, Snehasish'
'Nair, Ratish R.'
'Ghosh, Riya'
'Kiranmai, Gaddam'
'Radhakishan, Narsini'
'Nagesh, Narayana'
'Chatterjee, Pabitra B.'
_publ_section_title
;
 A unique water soluble probe for measuring the cardiac marker
 homocysteine and its clinical validation
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC01515C
_journal_year                    2022
_chemical_formula_sum            'C15 H21 Cu N3 O8'
_chemical_formula_weight         434.88
_chemical_name_common            INORGANIC
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_update_record
;
2021-08-27 deposited with the CCDC.	2022-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                100.632(2)
_cell_angle_beta                 93.802(2)
_cell_angle_gamma                96.173(2)
_cell_formula_units_Z            2
_cell_length_a                   6.5708(5)
_cell_length_b                   7.9441(6)
_cell_length_c                   17.2086(14)
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    111.(2)
_cell_measurement_theta_max      30.5681
_cell_measurement_theta_min      2.4178
_cell_volume                     874.32(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      111.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32888
_diffrn_reflns_theta_full        30.59
_diffrn_reflns_theta_max         30.59
_diffrn_reflns_theta_min         2.42
_diffrn_source_type              'MICRO FOCUS TUBE'
_exptl_absorpt_coefficient_mu    1.300
_exptl_absorpt_correction_T_max  0.9100
_exptl_absorpt_correction_T_min  0.4900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ROD
_exptl_crystal_F_000             450
_exptl_crystal_size_max          0.640
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.074
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.317
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         5371
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0222
_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)+(0.0266P)²+0.4793P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0588
_refine_ls_wR_factor_ref         0.0605
_reflns_number_gt                5078
_reflns_number_total             5371
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc01515c2.cif
_cod_data_source_block           SND59
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

2025-03-31
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C30 H42 Cu2 N6 O16'
_cod_original_formula_weight         869.77
_cod_original_formula_units_Z            1
_cod_database_code               7130426
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.12887(2) 0.33843(2) 0.79785(2) 0.01260(4) Uani d . . . 1 . .
O O1 0.17372(14) 0.47546(11) 0.71817(5) 0.01617(16) Uani d . . . 1 . .
O O2 0.25920(13) 0.03331(10) 0.49982(5) 0.01385(15) Uani d . . . 1 . .
O O3 0.29156(14) -0.18151(11) 0.40214(5) 0.01729(16) Uani d . . . 1 . .
O O4 0.08418(14) 0.54654(11) 0.87595(5) 0.01644(16) Uani d . . . 1 . .
O O5 0.53349(14) 0.50231(11) 0.85342(6) 0.02182(18) Uani d . . . 1 . .
O O6 0.75483(14) 0.72996(12) 0.86241(6) 0.02358(19) Uani d . . . 1 . .
O O7 0.43943(14) 0.75790(12) 0.88499(6) 0.02352(19) Uani d . . . 1 . .
O O8 -0.22738(14) 0.27586(12) 0.76424(6) 0.01806(16) Uani d . . . 1 . .
N N1 0.21569(15) 0.13734(12) 0.73257(6) 0.01430(17) Uani d . . . 1 . .
N N2 0.11514(15) 0.19061(13) 0.88395(6) 0.01497(18) Uani d . . . 1 . .
N N3 0.57596(15) 0.66283(13) 0.86661(6) 0.01593(18) Uani d . . . 1 . .
C C1 0.20210(17) 0.42131(14) 0.64466(6) 0.01336(19) Uani d . . . 1 . .
C C2 0.21456(18) 0.54375(14) 0.59345(7) 0.0152(2) Uani d . . . 1 . .
C C3 0.24006(18) 0.49765(15) 0.51454(7) 0.0149(2) Uani d . . . 1 . .
C C4 0.25449(17) 0.32386(14) 0.47937(6) 0.01322(19) Uani d . . . 1 . .
C C5 0.27755(17) 0.26572(15) 0.39646(7) 0.01432(19) Uani d . . . 1 . .
C C6 0.29067(18) 0.09544(15) 0.36963(7) 0.0160(2) Uani d . . . 1 . .
C C7 0.28143(17) -0.02731(15) 0.42072(6) 0.01404(19) Uani d . . . 1 . .
C C8 0.24625(16) 0.20424(14) 0.52887(6) 0.01220(18) Uani d . . . 1 . .
C C9 0.22438(16) 0.24692(14) 0.61101(6) 0.01210(18) Uani d . . . 1 . .
C C10 0.23788(17) 0.11586(14) 0.65776(7) 0.01338(19) Uani d . . . 1 . .
C C11 0.2463(2) -0.00235(16) 0.77530(7) 0.0198(2) Uani d . . . 1 . .
C C12 0.0987(2) 0.01014(15) 0.83978(7) 0.0171(2) Uani d . . . 1 . .
C C13 0.3052(2) 0.23243(18) 0.93847(8) 0.0244(3) Uani d . . . 1 . .
C C14 -0.0633(2) 0.20952(19) 0.93150(8) 0.0247(3) Uani d . . . 1 . .
C C15 0.2847(2) 0.38897(16) 0.34056(7) 0.0183(2) Uani d . . . 1 . .
H H2 0.248(3) 0.581(2) 0.4836(11) 0.023(4) Uiso d . . . 1 . .
H H4 0.204(3) 0.662(2) 0.6138(11) 0.028(4) Uiso d . . . 1 . .
H H4C 0.189(3) 0.619(3) 0.8775(12) 0.041(6) Uiso d . . . 1 . .
H H4D -0.020(3) 0.590(3) 0.8664(12) 0.037(5) Uiso d . . . 1 . .
H H6 0.306(2) 0.052(2) 0.3143(10) 0.019(4) Uiso d . . . 1 . .
H H8C -0.290(3) 0.347(3) 0.7850(12) 0.032(5) Uiso d . . . 1 . .
H H8D -0.249(3) 0.263(2) 0.7182(12) 0.029(5) Uiso d . . . 1 . .
H H10 0.267(2) 0.009(2) 0.6323(10) 0.019(4) Uiso d . . . 1 . .
H H11A 0.394(3) 0.014(2) 0.7987(11) 0.025(4) Uiso d . . . 1 . .
H H11B 0.224(3) -0.108(2) 0.7415(11) 0.030(5) Uiso d . . . 1 . .
H H12A -0.042(3) -0.022(2) 0.8157(10) 0.019(4) Uiso d . . . 1 . .
H H12B 0.126(3) -0.063(2) 0.8766(10) 0.019(4) Uiso d . . . 1 . .
H H13A 0.306(3) 0.154(2) 0.9751(11) 0.028(4) Uiso d . . . 1 . .
H H13B 0.307(3) 0.349(2) 0.9653(11) 0.029(5) Uiso d . . . 1 . .
H H13C 0.421(3) 0.219(2) 0.9091(11) 0.028(5) Uiso d . . . 1 . .
H H14A -0.187(3) 0.178(2) 0.8957(12) 0.032(5) Uiso d . . . 1 . .
H H14B -0.058(3) 0.323(3) 0.9599(12) 0.035(5) Uiso d . . . 1 . .
H H14C -0.066(3) 0.130(2) 0.9667(10) 0.022(4) Uiso d . . . 1 . .
H H15A 0.153(3) 0.412(3) 0.3280(12) 0.038(5) Uiso d . . . 1 . .
H H15B 0.372(3) 0.495(2) 0.3632(11) 0.028(4) Uiso d . . . 1 . .
H H15C 0.339(4) 0.341(3) 0.2943(14) 0.053(6) Uiso d . . . 1 . .
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Cu1 N1 . . 92.33(4) ?
O1 Cu1 O4 . . 90.78(4) ?
N1 Cu1 O4 . . 170.33(4) ?
O1 Cu1 N2 . . 173.70(4) ?
N1 Cu1 N2 . . 85.00(4) ?
O4 Cu1 N2 . . 90.96(4) ?
O1 Cu1 O8 . . 94.56(4) ?
N1 Cu1 O8 . . 98.70(4) ?
O4 Cu1 O8 . . 90.17(4) ?
N2 Cu1 O8 . . 91.49(4) ?
C1 O1 Cu1 . . 127.22(7) ?
C8 O2 C7 . . 121.87(9) ?
Cu1 O4 H4C . . 106.2(14) ?
Cu1 O4 H4D . . 115.6(14) ?
H4C O4 H4D . . 110.(2) ?
Cu1 O8 H8C . . 113.3(15) ?
Cu1 O8 H8D . . 108.9(14) ?
H8C O8 H8D . . 110.0(19) ?
C10 N1 C11 . . 119.83(10) ?
C10 N1 Cu1 . . 126.44(8) ?
C11 N1 Cu1 . . 113.65(7) ?
C14 N2 C13 . . 108.54(11) ?
C14 N2 C12 . . 108.78(10) ?
C13 N2 C12 . . 110.35(10) ?
C14 N2 Cu1 . . 114.33(8) ?
C13 N2 Cu1 . . 110.08(8) ?
C12 N2 Cu1 . . 104.70(7) ?
O6 N3 O5 . . 120.48(10) ?
O6 N3 O7 . . 119.39(10) ?
O5 N3 O7 . . 120.12(10) ?
O1 C1 C9 . . 124.38(10) ?
O1 C1 C2 . . 118.19(10) ?
C9 C1 C2 . . 117.42(10) ?
C3 C2 C1 . . 122.27(10) ?
C3 C2 H4 . . 117.6(11) ?
C1 C2 H4 . . 120.1(11) ?
C2 C3 C4 . . 121.12(10) ?
C2 C3 H2 . . 119.6(11) ?
C4 C3 H2 . . 119.3(11) ?
C8 C4 C3 . . 117.11(10) ?
C8 C4 C5 . . 118.82(10) ?
C3 C4 C5 . . 124.07(10) ?
C6 C5 C4 . . 118.70(10) ?
C6 C5 C15 . . 120.41(10) ?
C4 C5 C15 . . 120.89(10) ?
C5 C6 C7 . . 122.30(10) ?
C5 C6 H6 . . 120.9(10) ?
C7 C6 H6 . . 116.8(10) ?
O3 C7 O2 . . 115.75(10) ?
O3 C7 C6 . . 126.93(10) ?
O2 C7 C6 . . 117.32(10) ?
O2 C8 C4 . . 120.99(10) ?
O2 C8 C9 . . 115.40(9) ?
C4 C8 C9 . . 123.61(10) ?
C8 C9 C1 . . 118.39(10) ?
C8 C9 C10 . . 118.69(10) ?
C1 C9 C10 . . 122.81(10) ?
N1 C10 C9 . . 124.62(10) ?
N1 C10 H10 . . 118.1(10) ?
C9 C10 H10 . . 117.3(10) ?
N1 C11 C12 . . 106.71(9) ?
N1 C11 H11A . . 108.8(10) ?
C12 C11 H11A . . 111.3(10) ?
N1 C11 H11B . . 111.0(12) ?
C12 C11 H11B . . 111.8(12) ?
H11A C11 H11B . . 107.3(15) ?
N2 C12 C11 . . 109.82(10) ?
N2 C12 H12A . . 107.5(10) ?
C11 C12 H12A . . 109.6(10) ?
N2 C12 H12B . . 108.5(10) ?
C11 C12 H12B . . 112.2(10) ?
H12A C12 H12B . . 109.1(14) ?
N2 C13 H13A . . 110.2(11) ?
N2 C13 H13B . . 106.6(11) ?
H13A C13 H13B . . 111.6(15) ?
N2 C13 H13C . . 109.7(11) ?
H13A C13 H13C . . 107.5(15) ?
H13B C13 H13C . . 111.2(16) ?
N2 C14 H14A . . 108.2(11) ?
N2 C14 H14B . . 110.8(12) ?
H14A C14 H14B . . 110.5(16) ?
N2 C14 H14C . . 109.4(10) ?
H14A C14 H14C . . 107.1(15) ?
H14B C14 H14C . . 110.6(16) ?
C5 C15 H15A . . 109.3(13) ?
C5 C15 H15B . . 111.5(11) ?
H15A C15 H15B . . 110.0(16) ?
C5 C15 H15C . . 110.1(14) ?
H15A C15 H15C . . 109.0(19) ?
H15B C15 H15C . . 106.8(18) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O1 . 1.9202(8) ?
Cu1 N1 . 1.9386(10) ?
Cu1 O4 . 1.9906(9) ?
Cu1 N2 . 2.0540(10) ?
Cu1 O8 . 2.3506(9) ?
O1 C1 . 1.2915(13) ?
O2 C8 . 1.3715(13) ?
O2 C7 . 1.3805(13) ?
O3 C7 . 1.2179(14) ?
O4 H4C . 0.84(2) ?
O4 H4D . 0.82(2) ?
O5 N3 . 1.2505(13) ?
O6 N3 . 1.2497(13) ?
O7 N3 . 1.2531(13) ?
O8 H8C . 0.78(2) ?
O8 H8D . 0.78(2) ?
N1 C10 . 1.2872(14) ?
N1 C11 . 1.4636(15) ?
N2 C14 . 1.4790(16) ?
N2 C13 . 1.4801(17) ?
N2 C12 . 1.4828(15) ?
C1 C9 . 1.4265(15) ?
C1 C2 . 1.4277(15) ?
C2 C3 . 1.3660(15) ?
C2 H4 . 0.952(18) ?
C3 C4 . 1.4173(15) ?
C3 H2 . 0.920(18) ?
C4 C8 . 1.3876(15) ?
C4 C5 . 1.4395(15) ?
C5 C6 . 1.3603(16) ?
C5 C15 . 1.4932(16) ?
C6 C7 . 1.4275(16) ?
C6 H6 . 0.967(17) ?
C8 C9 . 1.4122(14) ?
C9 C10 . 1.4348(15) ?
C10 H10 . 0.925(17) ?
C11 C12 . 1.5180(17) ?
C11 H11A . 1.009(18) ?
C11 H11B . 0.918(19) ?
C12 H12A . 0.978(17) ?
C12 H12B . 0.953(17) ?
C13 H13A . 0.963(19) ?
C13 H13B . 0.952(19) ?
C13 H13C . 0.945(19) ?
C14 H14A . 0.97(2) ?
C14 H14B . 0.94(2) ?
C14 H14C . 0.951(17) ?
C15 H15A . 0.92(2) ?
C15 H15B . 0.971(19) ?
C15 H15C . 0.93(2) ?
