#------------------------------------------------------------------------------
#$Date: 2026-03-18 03:26:00 +0100 (Wed 18 de Mar de 2026) $
#$Revision: 305122 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/18/7251814.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_7251814
loop_
_publ_author_name
'Shahbaz, Muhammad'
'Riasat, Madiha'
'Ullah, Ghulam'
'Mushtaq, Muhammad Waheed'
'Saeed, Maham'
'Shahzad, Sundas'
'Shahzad, Ayesha'
'Mustafa, Zeeshan'
'Şahin, Onur'
'Sharif, Shahzad'
_publ_section_title
;
 Tuning the electrochemical performance of a copper-based 2D rectangular
 layered metal organic framework by incorporating reduced graphene oxide
 and polyaniline
;
_journal_issue                   17
_journal_name_full               'RSC Advances'
_journal_page_first              15036
_journal_page_last               15050
_journal_paper_doi               10.1039/D5RA05415J
_journal_volume                  16
_journal_year                    2026
_chemical_formula_moiety         'C7 H7 Cu N O6'
_chemical_formula_sum            'C7 H7 Cu N O6'
_chemical_formula_weight         264.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-10-07 deposited with the CCDC.	2026-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.308(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.101(3)
_cell_length_b                   11.843(3)
_cell_length_c                   7.0691(19)
_cell_measurement_reflns_used    530
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.212
_cell_measurement_theta_min      3.134
_cell_volume                     815.6(4)
_computing_cell_refinement       'SAINT(Bruker, 2013)'
_computing_data_collection       'APEX3 (Bruker, 2013)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Mercury (Macrae, 2020)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-3 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            9406
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.477
_diffrn_reflns_theta_min         2.707
_exptl_absorpt_coefficient_mu    2.687
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.8012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.155
_exptl_crystal_description       block
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.948
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         758
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0405
_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)+(0.0869P)²+2.5560P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1158
_reflns_Friedel_coverage         0.000
_reflns_number_gt                733
_reflns_number_total             758
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ra05415j2.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7251814
_shelx_shelxl_version_number     2019/3
_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.
;
_shelx_res_file
;
TITL SIR92 run in space group C 2/c
    shelx.res
    created by SHELXL-2019/3 at 10:30:18 on 04-Oct-2024
CELL  0.71073  10.1011  11.8427   7.0691   90.000  105.308   90.000
ZERR     4.00   0.0030   0.0034   0.0019    0.000    0.006    0.000
LATT   7
SYMM  - X,   Y, 1/2 - Z
SFAC  C    H    N    O    CU
UNIT  28 28 4 24 4
MERG   2
OMIT    -4.00  51.00
OMIT    -1   1   8
OMIT     9   1   0
OMIT    -2   4   8
OMIT     0   8   0
DFIX  1.300 0.020 H3A H3B
DFIX  0.830 0.020 H3A O3
DFIX  0.830 0.020 O3 H3B
EQIV $1 -x-1/2, y+1/2, -z-1/2
HTAB C1 O2_$1
EQIV $2 -x, -y-1, -z
HTAB O3 O2_$2
EQIV $3 x+1/2, -y-1/2, z+1/2
HTAB O3 O1_$3
FMAP   2
PLAN    5
ACTA
BOND
BOND   $H
CONF
L.S.  10
WGHT    0.086900    2.556000
FVAR       0.62182
C1    1   -0.110464   -0.397447   -0.234243    11.00000    0.01049    0.01199 =
         0.02234    0.00032    0.00316    0.00209
AFIX  43
H1    2   -0.186556   -0.357789   -0.219409    11.00000   -1.20000
AFIX   0
C2    1   -0.116318   -0.514386   -0.239056    11.00000    0.01195    0.01274 =
         0.01643    0.00019    0.00340   -0.00095
C3    1    0.000000   -0.573231   -0.250000    10.50000    0.01530    0.01386 =
         0.01852    0.00000    0.00524    0.00000
AFIX  43
H3    2   -0.000001   -0.651761   -0.250002    10.50000   -1.20000
AFIX   0
C4    1   -0.243926   -0.577340   -0.230976    11.00000    0.01350    0.01415 =
         0.01783    0.00026    0.00359   -0.00246
N1    3    0.000000   -0.338606   -0.250000    10.50000    0.01243    0.00816 =
         0.02119    0.00000    0.00346    0.00000
O1    4   -0.355034   -0.524521   -0.254816    11.00000    0.01070    0.01694 =
         0.02980    0.00452    0.00632   -0.00098
O2    4   -0.233919   -0.680721   -0.200611    11.00000    0.02034    0.01081 =
         0.04436    0.00482    0.00670   -0.00210
CU1   5    0.000000   -0.161119   -0.250000    10.50000    0.01371    0.00839 =
         0.01883    0.00000    0.00359    0.00000
MOLE  3
O3    4    0.039194   -0.164983    0.032637    11.00000    0.02739    0.00871 =
         0.01937   -0.00136    0.00457   -0.00034
H3A   2    0.087837   -0.216115    0.082154    11.00000   -1.50000
H3B   2    0.070630   -0.106863    0.085845    11.00000   -1.50000
HKLF    4




REM  SIR92 run in space group C 2/c
REM wR2 = 0.1158, GooF = S = 1.103, Restrained GooF = 1.103 for all data
REM R1 = 0.0405 for 733 Fo > 4sig(Fo) and 0.0414 for all 758 data
REM 76 parameters refined using 3 restraints

END

WGHT      0.0869      2.5559

REM Highest difference peak  1.948,  deepest hole -0.558,  1-sigma level  0.163
Q1    1   0.0000 -0.1584  0.2500  10.50000  0.05    1.95
Q2    1  -0.0014 -0.1611  0.1339  11.00000  0.05    1.82
Q3    1  -0.0007 -0.1633 -0.1043  11.00000  0.05    1.60
Q4    1  -0.1780 -0.5422 -0.2495  11.00000  0.05    0.42
Q5    1  -0.3528 -0.4750 -0.2562  11.00000  0.05    0.38
;
_shelx_res_checksum              76567
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
C1 C -0.1105(3) -0.3974(3) -0.2342(5) 0.0152(7) Uani 1 1 d . . . . .
H1 H -0.186556 -0.357789 -0.219409 0.018 Uiso 1 1 calc R U . . .
C2 C -0.1163(3) -0.5144(3) -0.2391(5) 0.0138(7) Uani 1 1 d . . . . .
C3 C 0.000000 -0.5732(4) -0.250000 0.0157(9) Uani 1 2 d S T P . .
H3 H -0.000001 -0.651761 -0.250002 0.019 Uiso 1 2 calc R U P . .
C4 C -0.2439(3) -0.5773(3) -0.2310(5) 0.0153(7) Uani 1 1 d . . . . .
N1 N 0.000000 -0.3386(3) -0.250000 0.0141(9) Uani 1 2 d S T P . .
O1 O -0.3550(2) -0.5245(2) -0.2548(4) 0.0190(6) Uani 1 1 d . . . . .
O2 O -0.2339(3) -0.6807(2) -0.2006(5) 0.0255(7) Uani 1 1 d . . . . .
Cu1 Cu 0.000000 -0.16112(4) -0.250000 0.0138(3) Uani 1 2 d S T P . .
O3 O 0.0392(3) -0.16498(18) 0.0326(4) 0.0188(6) Uani 1 1 d D . . . .
H3A H 0.088(4) -0.216(2) 0.082(6) 0.028 Uiso 1 1 d D U . . .
H3B H 0.071(4) -0.1069(19) 0.086(6) 0.028 Uiso 1 1 d D U . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0105(14) 0.0120(16) 0.0223(15) 0.0003(12) 0.0032(12) 0.0021(11)
C2 0.0120(16) 0.0127(16) 0.0164(14) 0.0002(12) 0.0034(12) -0.0009(11)
C3 0.015(2) 0.014(2) 0.019(2) 0.000 0.0052(16) 0.000
C4 0.0135(17) 0.0142(17) 0.0178(15) 0.0003(13) 0.0036(12) -0.0025(13)
N1 0.012(2) 0.008(2) 0.021(2) 0.000 0.0035(17) 0.000
O1 0.0107(11) 0.0169(12) 0.0298(13) 0.0045(10) 0.0063(9) -0.0010(9)
O2 0.0203(14) 0.0108(12) 0.0444(18) 0.0048(12) 0.0067(12) -0.0021(10)
Cu1 0.0137(4) 0.0084(4) 0.0188(4) 0.000 0.0036(3) 0.000
O3 0.0274(16) 0.0087(13) 0.0194(14) -0.0014(8) 0.0046(11) -0.0003(9)
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
N1 C1 C2 123.1(3) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 118.2(3) . . ?
C3 C2 C4 120.1(3) . . ?
C1 C2 C4 121.7(3) . . ?
C2 C3 C2 119.6(4) 2_554 . ?
C2 C3 H3 120.2 2_554 . ?
C2 C3 H3 120.2 . . ?
O2 C4 O1 122.9(3) . . ?
O2 C4 C2 117.6(3) . . ?
O1 C4 C2 119.5(3) . . ?
C1 N1 C1 117.6(4) 2_554 . ?
C1 N1 Cu1 121.21(19) 2_554 . ?
C1 N1 Cu1 121.21(19) . . ?
C4 O1 Cu1 102.0(2) . 3_445 ?
O3 Cu1 O3 177.28(13) . 2_554 ?
O3 Cu1 N1 88.64(7) . . ?
O3 Cu1 N1 88.64(7) 2_554 . ?
O3 Cu1 O1 94.49(10) . 3 ?
O3 Cu1 O1 87.52(10) 2_554 3 ?
N1 Cu1 O1 137.67(7) . 3 ?
O3 Cu1 O1 87.52(10) . 4_454 ?
O3 Cu1 O1 94.49(10) 2_554 4_454 ?
N1 Cu1 O1 137.67(7) . 4_454 ?
O1 Cu1 O1 84.67(13) 3 4_454 ?
Cu1 O3 H3A 114(3) . . ?
Cu1 O3 H3B 114(3) . . ?
H3A O3 H3B 109(3) . . ?
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
C1 N1 1.345(4) . ?
C1 C2 1.386(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.386(4) . ?
C2 C4 1.503(4) . ?
C3 H3 0.9300 . ?
C4 O2 1.242(4) . ?
C4 O1 1.257(4) . ?
N1 Cu1 2.102(4) . ?
O1 Cu1 2.188(2) 3_445 ?
Cu1 O3 1.932(3) . ?
Cu1 O3 1.932(3) 2_554 ?
O3 H3A 0.800(19) . ?
O3 H3B 0.808(19) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1 O2 0.93 2.26 2.981(5) 133.6 4_454 yes
O3 H3A O2 0.800(19) 1.93(2) 2.717(4) 169(4) 5_545 yes
O3 H3B O1 0.808(19) 1.95(2) 2.755(3) 173(5) 8_546 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 3.6(5) . . . . ?
N1 C1 C2 C4 -176.9(3) . . . . ?
C1 C2 C3 C2 -1.7(2) . . . 2_554 ?
C4 C2 C3 C2 178.8(3) . . . 2_554 ?
C3 C2 C4 O2 12.1(5) . . . . ?
C1 C2 C4 O2 -167.4(3) . . . . ?
C3 C2 C4 O1 -167.9(3) . . . . ?
C1 C2 C4 O1 12.7(5) . . . . ?
C2 C1 N1 C1 -1.8(2) . . . 2_554 ?
C2 C1 N1 Cu1 178.2(2) . . . . ?
O2 C4 O1 Cu1 -4.2(4) . . . 3_445 ?
C2 C4 O1 Cu1 175.8(2) . . . 3_445 ?
