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#$Date: 2022-10-07 04:05:23 +0300 (Fri, 07 Oct 2022) $
#$Revision: 278441 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/17/7061747.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_7061747
loop_
_publ_author_name
'Baishya, Trishnajyoti'
'Sharma, Pranay'
'Gomila, Rosa M.'
'Frontera, Antonio'
'Barcelo-Oliver, Miquel'
'Verma, Akalesh K.'
'Bhattacharyya, Manjit K.'
_publ_section_title
;
 Fumarato and phthalato bridged dinuclear metal--organic Cu(ii) and Mn(ii)
 compounds involving infinite fumarate--water assemblies and unusual
 structure-guiding H-bonded synthons: antiproliferative evaluation and
 theoretical studies
;
_journal_issue                   37
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17817
_journal_page_last               17833
_journal_paper_doi               10.1039/D2NJ01860H
_journal_volume                  46
_journal_year                    2022
_chemical_formula_sum            'C32 H40 Cl0 Cu2 N4 O20'
_chemical_formula_weight         927.76
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-08-11 deposited with the CCDC.	2022-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                94.635(3)
_cell_angle_beta                 102.728(3)
_cell_angle_gamma                102.903(3)
_cell_formula_units_Z            1
_cell_length_a                   7.4459(8)
_cell_length_b                   9.9843(11)
_cell_length_c                   13.9187(17)
_cell_measurement_reflns_used    7865
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      21.43
_cell_measurement_theta_min      2.21
_cell_volume                     974.59(19)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.960
_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  0.0559
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12109
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.293
_diffrn_reflns_theta_min         2.920
_exptl_absorpt_coefficient_mu    1.178
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             478
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.091
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.240
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4647
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.240
_refine_ls_R_factor_all          0.1189
_refine_ls_R_factor_gt           0.1006
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2759
_refine_ls_wR_factor_ref         0.3011
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3702
_reflns_number_total             4647
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj01860h2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7061747--7061748.cif.'
_cod_database_code               7061747
_shelx_shelxl_version_number     2018/3
_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, -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_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 0.64975(8) 0.29811(6) 0.70640(3) 0.0243(3) Uani 1 1 d . . . . .
O2 O 0.5216(5) 0.1122(4) 0.6142(2) 0.0306(8) Uani 1 1 d . . . . .
O4 O 0.7933(5) 0.3774(4) 0.6056(2) 0.0289(8) Uani 1 1 d . . . . .
O5 O 1.0718(5) 0.3224(4) 0.6534(3) 0.0387(9) Uani 1 1 d . . . . .
O1 O 0.8637(5) 0.2077(4) 0.7734(2) 0.0278(8) Uani 1 1 d . . . . .
O3 O 0.4351(5) 0.3781(4) 0.6333(3) 0.0328(8) Uani 1 1 d . . . . .
O10 O 0.2854(5) 0.0947(4) 0.4316(2) 0.0357(9) Uani 1 1 d . . . . .
O7 O 0.4688(6) 0.6467(5) 0.5837(3) 0.0408(10) Uani 1 1 d . . . . .
O6 O 0.7194(7) -0.0651(4) 0.7943(3) 0.0472(11) Uani 1 1 d . . . . .
N1 N 0.7630(6) 0.4723(4) 0.8118(3) 0.0238(8) Uani 1 1 d . . . . .
O9 O 0.0456(6) 0.1449(5) 0.3267(3) 0.0455(11) Uani 1 1 d . . . . .
N2 N 0.5175(6) 0.2352(4) 0.8180(3) 0.0252(8) Uani 1 1 d . . . . .
O8 O -0.3149(8) 0.2098(6) 0.2783(4) 0.0552(13) Uani 1 1 d . . . . .
C14 C 1.0310(7) 0.4467(5) 0.5189(3) 0.0251(10) Uani 1 1 d . . . . .
C11 C 0.5969(7) 0.3228(5) 0.9050(3) 0.0262(10) Uani 1 1 d . . . . .
C13 C 0.9625(6) 0.3775(5) 0.5988(3) 0.0227(9) Uani 1 1 d . . . . .
C7 C 0.5480(8) 0.2918(6) 0.9949(3) 0.0347(12) Uani 1 1 d . . . . .
C12 C 0.7238(7) 0.4503(5) 0.9015(3) 0.0258(10) Uani 1 1 d . . . . .
C10 C 0.3916(9) 0.1199(6) 0.8184(4) 0.0417(13) Uani 1 1 d . . . . .
H10 H 0.337320 0.060619 0.758959 0.050 Uiso 1 1 calc R U . . .
C16 C -0.0202(8) 0.0378(6) 0.4650(4) 0.0325(11) Uani 1 1 d . . . . .
C4 C 0.8007(8) 0.5507(6) 0.9874(3) 0.0356(13) Uani 1 1 d . . . . .
C8 C 0.4169(9) 0.1677(7) 0.9928(4) 0.0467(15) Uani 1 1 d . . . . .
H8 H 0.384562 0.142724 1.050851 0.056 Uiso 1 1 calc R U . . .
C15 C 0.1142(8) 0.0968(5) 0.4042(3) 0.0293(10) Uani 1 1 d . . . . .
C1 C 0.8710(8) 0.5941(6) 0.8050(4) 0.0358(12) Uani 1 1 d . . . . .
H1 H 0.895695 0.610392 0.743722 0.043 Uiso 1 1 calc R U . . .
C6 C 0.6345(9) 0.3943(8) 1.0818(4) 0.0443(16) Uani 1 1 d . . . . .
H6 H 0.607620 0.375758 1.142229 0.053 Uiso 1 1 calc R U . . .
C3 C 0.9158(8) 0.6759(6) 0.9782(4) 0.0391(13) Uani 1 1 d . . . . .
H3 H 0.969963 0.743617 1.033257 0.047 Uiso 1 1 calc R U . . .
C2 C 0.9500(9) 0.6998(6) 0.8860(5) 0.0440(14) Uani 1 1 d . . . . .
H2 H 1.024114 0.784494 0.878116 0.053 Uiso 1 1 calc R U . . .
C5 C 0.7530(8) 0.5160(7) 1.0777(3) 0.0417(15) Uani 1 1 d . . . . .
H5 H 0.805215 0.579298 1.135375 0.050 Uiso 1 1 calc R U . . .
C9 C 0.3352(11) 0.0820(7) 0.9037(5) 0.0523(16) Uani 1 1 d . . . . .
H9 H 0.243952 0.000092 0.900490 0.063 Uiso 1 1 calc R U . . .
H3A H 0.478491 0.475691 0.621609 0.080 Uiso 1 1 d . U . . .
H1A H 0.800900 0.102400 0.773600 0.080 Uiso 1 1 d . U . . .
H1B H 0.928500 0.220800 0.743200 0.080 Uiso 1 1 d . U . . .
H3B H 0.355000 0.360106 0.652205 0.080 Uiso 1 1 d . U . . .
H14 H 1.126(9) 0.404(6) 0.492(5) 0.046(18) Uiso 1 1 d . . . . .
H16 H -0.121(9) 0.050(6) 0.444(5) 0.038(17) Uiso 1 1 d . . . . .
H2B H 0.589(8) 0.068(5) 0.599(4) 0.013(12) Uiso 1 1 d . . . . .
H2A H 0.479194 0.156500 0.575300 0.050 Uiso 1 1 d . U . . .
H7A H 0.377800 0.589900 0.536795 0.050 Uiso 1 1 d . U . . .
H7B H 0.521(11) 0.715(7) 0.566(5) 0.06(2) Uiso 1 1 d . . . . .
H8B H -0.312(9) 0.251(6) 0.315(4) 0.019(16) Uiso 1 1 d . . . . .
H8A H -0.348296 0.146000 0.301304 0.080 Uiso 1 1 d . 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'
Cl Cl 0.1484 0.1585 '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
O4 Cu1 O3 85.32(14) . . ?
O4 Cu1 N1 94.44(16) . . ?
O3 Cu1 N1 93.07(16) . . ?
O4 Cu1 O2 92.65(15) . . ?
O3 Cu1 O2 88.38(15) . . ?
N1 Cu1 O2 172.85(14) . . ?
O4 Cu1 N2 174.47(15) . . ?
O3 Cu1 N2 95.12(15) . . ?
N1 Cu1 N2 80.04(16) . . ?
O2 Cu1 N2 92.87(16) . . ?
O4 Cu1 O1 93.69(14) . . ?
O3 Cu1 O1 176.60(12) . . ?
N1 Cu1 O1 90.25(14) . . ?
O2 Cu1 O1 88.41(14) . . ?
N2 Cu1 O1 86.19(15) . . ?
Cu1 O2 H2B 117(4) . . ?
Cu1 O2 H2A 86.5(3) . . ?
H2B O2 H2A 117(4) . . ?
C13 O4 Cu1 129.6(3) . . ?
Cu1 O1 H1A 107.6(2) . . ?
Cu1 O1 H1B 102.5(3) . . ?
H1A O1 H1B 115.3(4) . . ?
Cu1 O3 H3A 113.8(3) . . ?
Cu1 O3 H3B 111.0(3) . . ?
H3A O3 H3B 118.5(4) . . ?
H7A O7 H7B 114(5) . . ?
C1 N1 C12 118.2(4) . . ?
C1 N1 Cu1 129.4(3) . . ?
C12 N1 Cu1 112.3(3) . . ?
C10 N2 C11 118.6(4) . . ?
C10 N2 Cu1 129.4(3) . . ?
C11 N2 Cu1 111.4(3) . . ?
H8B O8 H8A 94(6) . . ?
C14 C14 C13 123.6(5) 2_766 . ?
C14 C14 H14 123(4) 2_766 . ?
C13 C14 H14 114(3) . . ?
N2 C11 C7 121.7(5) . . ?
N2 C11 C12 117.5(4) . . ?
C7 C11 C12 120.7(4) . . ?
O5 C13 O4 124.8(4) . . ?
O5 C13 C14 117.6(4) . . ?
O4 C13 C14 117.6(4) . . ?
C8 C7 C11 118.1(5) . . ?
C8 C7 C6 124.7(5) . . ?
C11 C7 C6 117.2(5) . . ?
N1 C12 C11 117.0(4) . . ?
N1 C12 C4 122.4(5) . . ?
C11 C12 C4 120.6(4) . . ?
N2 C10 C9 123.2(6) . . ?
N2 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
C16 C16 C15 124.0(7) 2_556 . ?
C16 C16 H16 125(5) 2_556 . ?
C15 C16 H16 111(5) . . ?
C3 C4 C12 118.0(5) . . ?
C3 C4 C5 124.3(5) . . ?
C12 C4 C5 117.8(6) . . ?
C9 C8 C7 119.3(5) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
O10 C15 O9 123.8(5) . . ?
O10 C15 C16 119.0(4) . . ?
O9 C15 C16 117.2(5) . . ?
N1 C1 C2 122.9(5) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C5 C6 C7 121.8(5) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C4 C3 C2 119.5(5) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C2 C1 119.0(6) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C6 C5 C4 121.9(5) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C8 C9 C10 119.0(6) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
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 O4 2.049(3) . ?
Cu1 O3 2.052(3) . ?
Cu1 N1 2.068(4) . ?
Cu1 O2 2.071(4) . ?
Cu1 N2 2.082(4) . ?
Cu1 O1 2.084(3) . ?
O2 H2B 0.79(5) . ?
O2 H2A 0.784(3) . ?
O4 C13 1.284(5) . ?
O5 C13 1.240(5) . ?
O1 H1A 1.052(4) . ?
O1 H1B 0.705(4) . ?
O3 H3A 0.994(4) . ?
O3 H3B 0.697(4) . ?
O10 C15 1.253(6) . ?
O7 H7A 0.884(4) . ?
O7 H7B 0.80(7) . ?
N1 C1 1.324(6) . ?
N1 C12 1.366(6) . ?
O9 C15 1.266(6) . ?
N2 C10 1.314(7) . ?
N2 C11 1.365(6) . ?
O8 H8B 0.62(6) . ?
O8 H8A 0.754(6) . ?
C14 C14 1.352(9) 2_766 ?
C14 C13 1.479(6) . ?
C14 H14 1.02(7) . ?
C11 C7 1.417(6) . ?
C11 C12 1.418(7) . ?
C7 C8 1.389(9) . ?
C7 C6 1.445(8) . ?
C12 C4 1.418(6) . ?
C10 C9 1.396(8) . ?
C10 H10 0.9300 . ?
C16 C16 1.305(10) 2_556 ?
C16 C15 1.501(8) . ?
C16 H16 0.78(6) . ?
C4 C3 1.381(9) . ?
C4 C5 1.428(8) . ?
C8 C9 1.380(10) . ?
C8 H8 0.9300 . ?
C1 C2 1.403(8) . ?
C1 H1 0.9300 . ?
C6 C5 1.346(9) . ?
C6 H6 0.9300 . ?
C3 C2 1.392(9) . ?
C3 H3 0.9300 . ?
C2 H2 0.9300 . ?
C5 H5 0.9300 . ?
C9 H9 0.9300 . ?
