#------------------------------------------------------------------------------
#$Date: 2025-08-04 10:03:09 +0300 (Mon, 04 Aug 2025) $
#$Revision: 301442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/65/7056553.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_7056553
loop_
_publ_author_name
'Ahmed, Faruk'
'Halder, Soumi'
'Dutta, Basudeb'
'Islam, Sakhiul'
'Sen, Chandana'
'Kundu, Suman'
'Sinha, Chittaranjan'
'Ray, Partha Pratim'
'Mir, Mohammad Hedayetullah'
_publ_section_title
;
 Synthesis and structural characterization of Cu(II)-based 1D coordination
 polymer and its application in Schottky device
;
_journal_issue                   19
_journal_name_full               'New J. Chem.'
_journal_page_first              11317
_journal_page_last               11323
_journal_paper_doi               10.1039/C7NJ01557G
_journal_volume                  41
_journal_year                    2017
_chemical_formula_sum            'C26 H22 Cu N2 O5'
_chemical_formula_weight         505.99
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-02-14 deposited with the CCDC.
2017-08-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.4915(2)
_cell_length_b                   17.4030(5)
_cell_length_c                   24.2402(7)
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      3.19
_cell_volume                     2316.60(13)
_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      297(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.992
_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  0.0328
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            20140
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.278
_diffrn_reflns_theta_min         3.441
_diffrn_source                   Mo
_exptl_absorpt_coefficient_mu    0.983
_exptl_absorpt_correction_T_max  0.789
_exptl_absorpt_correction_T_min  0.611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 (Bruker AXS Inc. 2007)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_description       block
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details
;
 Flack x determined using 1917 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.072(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         5726
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0417
_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)+(0.0273P)²+1.4295P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.0998
_reflns_Friedel_coverage         0.737
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                5126
_reflns_number_total             5726
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7nj01557g2.cif
_cod_data_source_block           238EXT_0m_d_b
_cod_database_code               7056553
#BEGIN Tags that were not found in dictionaries:
_shelx_shelxl_version_number     2014/7
_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.
;
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
C1 C 0.3537(9) 0.3280(3) 0.84938(18) 0.0444(10) Uani 1 1 d . .
H1 H 0.2452 0.2972 0.8299 0.053 Uiso 1 1 calc R U
Cu1 Cu 0.50034(10) 0.37378(2) 0.73690(2) 0.02348(11) Uani 1 1 d . .
N1 N 0.5138(7) 0.37064(16) 0.82105(11) 0.0332(6) Uani 1 1 d . .
O1 O 0.4886(6) 0.48377(12) 0.73956(11) 0.0345(5) Uani 1 1 d . .
C2 C 0.3433(9) 0.3278(3) 0.90603(19) 0.0486(11) Uani 1 1 d . .
H2 H 0.2277 0.2976 0.9238 0.058 Uiso 1 1 calc R U
N2 N 0.5342(6) 0.37718(16) 0.65316(12) 0.0316(7) Uani 1 1 d . .
O2 O 0.8798(6) 0.51009(15) 0.7307(2) 0.0597(10) Uani 1 1 d . .
C3 C 0.5020(9) 0.3719(2) 0.93703(14) 0.0392(7) Uani 1 1 d . .
O3 O 0.0999(5) 0.37178(16) 0.73070(16) 0.0444(7) Uani 1 1 d . .
C4 C 0.6701(10) 0.4153(3) 0.90712(19) 0.0543(12) Uani 1 1 d . .
H4 H 0.7827 0.4458 0.9256 0.065 Uiso 1 1 calc R U
O4 O 0.4920(6) 0.76324(11) 0.76575(10) 0.0319(5) Uani 1 1 d . .
C5 C 0.6698(9) 0.4132(3) 0.85029(18) 0.0473(11) Uani 1 1 d . .
H5 H 0.7835 0.4428 0.8314 0.057 Uiso 1 1 calc R U
O5 O 0.1183(5) 0.74369(15) 0.73258(18) 0.0554(9) Uani 1 1 d . .
C6 C 0.4946(9) 0.3740(2) 0.99841(15) 0.0445(8) Uani 1 1 d . .
C7 C 0.3336(16) 0.3328(5) 1.0278(2) 0.110(3) Uani 1 1 d . .
H7 H 0.2230 0.3015 1.0094 0.132 Uiso 1 1 calc R U
C8 C 0.3279(18) 0.3355(6) 1.0846(3) 0.121(4) Uani 1 1 d . .
H8 H 0.2104 0.3072 1.1033 0.145 Uiso 1 1 calc R U
C9 C 0.4838(13) 0.3771(4) 1.11352(19) 0.0695(14) Uani 1 1 d . .
H9 H 0.4810 0.3772 1.1519 0.083 Uiso 1 1 calc R U
C10 C 0.6442(17) 0.4187(6) 1.0857(3) 0.123(4) Uani 1 1 d . .
H10 H 0.7524 0.4498 1.1050 0.148 Uiso 1 1 calc R U
C11 C 0.6551(15) 0.4170(5) 1.0284(3) 0.108(3) Uani 1 1 d . .
H11 H 0.7734 0.4457 1.0102 0.130 Uiso 1 1 calc R U
C12 C 0.6886(9) 0.3340(3) 0.62457(19) 0.0483(11) Uani 1 1 d . .
H12 H 0.7986 0.3035 0.6438 0.058 Uiso 1 1 calc R U
C13 C 0.6931(10) 0.3324(3) 0.5680(2) 0.0542(12) Uani 1 1 d . .
H13 H 0.8048 0.3010 0.5500 0.065 Uiso 1 1 calc R U
C14 C 0.5326(8) 0.3771(2) 0.53721(16) 0.0399(9) Uani 1 1 d . .
C15 C 0.3757(10) 0.4225(3) 0.5680(2) 0.0539(12) Uani 1 1 d . .
H15 H 0.2646 0.4540 0.5499 0.065 Uiso 1 1 calc R U
C16 C 0.3812(10) 0.4217(3) 0.62452(19) 0.0471(11) Uani 1 1 d . .
H16 H 0.2744 0.4534 0.6437 0.056 Uiso 1 1 calc R U
C17 C 0.5291(9) 0.3762(3) 0.47546(17) 0.0469(10) Uani 1 1 d . .
C18 C 0.6976(14) 0.3349(5) 0.4459(3) 0.082(2) Uani 1 1 d . .
H18 H 0.8168 0.3070 0.4644 0.099 Uiso 1 1 calc R U
C19 C 0.6907(16) 0.3346(6) 0.3882(3) 0.102(3) Uani 1 1 d . .
H19 H 0.8057 0.3064 0.3686 0.122 Uiso 1 1 calc R U
C20 C 0.5182(13) 0.3749(4) 0.3605(2) 0.082(2) Uani 1 1 d . .
H20 H 0.5146 0.3746 0.3222 0.099 Uiso 1 1 calc R U
C21 C 0.3528(15) 0.4153(6) 0.3892(3) 0.102(3) Uani 1 1 d . .
H21 H 0.2347 0.4432 0.3703 0.122 Uiso 1 1 calc R U
C22 C 0.3547(13) 0.4163(5) 0.4465(2) 0.086(2) Uani 1 1 d . .
H22 H 0.2372 0.4443 0.4654 0.103 Uiso 1 1 calc R U
C23 C 0.6657(6) 0.52892(17) 0.73497(16) 0.0264(6) Uani 1 1 d . .
C24 C 0.6078(7) 0.61289(17) 0.73859(16) 0.0266(7) Uani 1 1 d . .
H24 H 0.7347 0.6483 0.7384 0.032 Uiso 1 1 calc R U
C25 C 0.3817(7) 0.63792(17) 0.74197(15) 0.0254(7) Uani 1 1 d . .
H25 H 0.2552 0.6024 0.7412 0.030 Uiso 1 1 calc R U
C26 C 0.3213(7) 0.72136(18) 0.74700(13) 0.0248(7) Uani 1 1 d . .
H3A H 0.025(9) 0.409(3) 0.7400(17) 0.036(11) Uiso 1 1 d . .
H3B H 0.048(11) 0.331(3) 0.739(2) 0.063(16) Uiso 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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 C1 C2 122.7(4) . .
N1 C1 H1 118.6 . .
C2 C1 H1 118.6 . .
O1 Cu1 O4 179.32(13) . 3_646
O1 Cu1 N2 90.43(12) . .
O4 Cu1 N2 89.64(11) 3_646 .
O1 Cu1 N1 89.68(12) . .
O4 Cu1 N1 90.33(11) 3_646 .
N2 Cu1 N1 172.68(15) . .
O1 Cu1 O3 89.11(12) . .
O4 Cu1 O3 90.21(12) 3_646 .
N2 Cu1 O3 91.35(14) . .
N1 Cu1 O3 95.97(15) . .
C5 N1 C1 117.1(3) . .
C5 N1 Cu1 122.6(3) . .
C1 N1 Cu1 120.2(3) . .
C23 O1 Cu1 126.6(2) . .
C1 C2 C3 121.0(4) . .
C1 C2 H2 119.5 . .
C3 C2 H2 119.5 . .
C12 N2 C16 117.3(4) . .
C12 N2 Cu1 124.1(3) . .
C16 N2 Cu1 118.4(3) . .
C2 C3 C4 115.8(4) . .
C2 C3 C6 122.6(4) . .
C4 C3 C6 121.6(4) . .
Cu1 O3 H3A 118(4) . .
Cu1 O3 H3B 111(4) . .
H3A O3 H3B 119(5) . .
C5 C4 C3 120.3(4) . .
C5 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
C26 O4 Cu1 125.2(2) . 3_656
N1 C5 C4 123.1(4) . .
N1 C5 H5 118.5 . .
C4 C5 H5 118.5 . .
C7 C6 C11 115.8(5) . .
C7 C6 C3 122.4(5) . .
C11 C6 C3 121.8(5) . .
C6 C7 C8 121.8(6) . .
C6 C7 H7 119.1 . .
C8 C7 H7 119.1 . .
C9 C8 C7 122.3(6) . .
C9 C8 H8 118.9 . .
C7 C8 H8 118.9 . .
C8 C9 C10 117.4(5) . .
C8 C9 H9 121.3 . .
C10 C9 H9 121.3 . .
C9 C10 C11 121.7(6) . .
C9 C10 H10 119.1 . .
C11 C10 H10 119.1 . .
C6 C11 C10 121.0(6) . .
C6 C11 H11 119.5 . .
C10 C11 H11 119.5 . .
N2 C12 C13 123.0(4) . .
N2 C12 H12 118.5 . .
C13 C12 H12 118.5 . .
C12 C13 C14 120.8(4) . .
C12 C13 H13 119.6 . .
C14 C13 H13 119.6 . .
C15 C14 C13 115.0(4) . .
C15 C14 C17 122.5(4) . .
C13 C14 C17 122.5(4) . .
C16 C15 C14 121.3(4) . .
C16 C15 H15 119.4 . .
C14 C15 H15 119.4 . .
N2 C16 C15 122.6(4) . .
N2 C16 H16 118.7 . .
C15 C16 H16 118.7 . .
C18 C17 C22 117.9(5) . .
C18 C17 C14 121.2(5) . .
C22 C17 C14 120.9(5) . .
C17 C18 C19 120.3(7) . .
C17 C18 H18 119.8 . .
C19 C18 H18 119.8 . .
C20 C19 C18 120.8(7) . .
C20 C19 H19 119.6 . .
C18 C19 H19 119.6 . .
C21 C20 C19 119.2(5) . .
C21 C20 H20 120.4 . .
C19 C20 H20 120.4 . .
C20 C21 C22 121.2(7) . .
C20 C21 H21 119.4 . .
C22 C21 H21 119.4 . .
C17 C22 C21 120.6(7) . .
C17 C22 H22 119.7 . .
C21 C22 H22 119.7 . .
O2 C23 O1 125.7(3) . .
O2 C23 C24 118.0(3) . .
O1 C23 C24 116.2(3) . .
C25 C24 C23 121.7(3) . .
C25 C24 H24 119.1 . .
C23 C24 H24 119.1 . .
C24 C25 C26 122.3(3) . .
C24 C25 H25 118.8 . .
C26 C25 H25 118.8 . .
O5 C26 O4 126.0(3) . .
O5 C26 C25 119.0(3) . .
O4 C26 C25 115.0(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.340(5) .
C1 C2 1.374(6) .
C1 H1 0.9300 .
Cu1 O1 1.916(2) .
Cu1 O4 1.9254(19) 3_646
Cu1 N2 2.039(3) .
Cu1 N1 2.042(3) .
Cu1 O3 2.204(3) .
N1 C5 1.336(5) .
O1 C23 1.255(4) .
C2 C3 1.384(6) .
C2 H2 0.9300 .
N2 C12 1.328(5) .
N2 C16 1.337(5) .
O2 C23 1.225(4) .
C3 C4 1.396(6) .
C3 C6 1.489(5) .
O3 H3A 0.80(5) .
O3 H3B 0.79(6) .
C4 C5 1.378(6) .
C4 H4 0.9300 .
O4 C26 1.271(5) .
O4 Cu1 1.9254(19) 3_656
C5 H5 0.9300 .
O5 C26 1.232(5) .
C6 C7 1.344(7) .
C6 C11 1.365(8) .
C7 C8 1.378(9) .
C7 H7 0.9300 .
C8 C9 1.322(9) .
C8 H8 0.9300 .
C9 C10 1.324(9) .
C9 H9 0.9300 .
C10 C11 1.392(9) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 C13 1.371(7) .
C12 H12 0.9300 .
C13 C14 1.394(6) .
C13 H13 0.9300 .
C14 C15 1.386(6) .
C14 C17 1.497(5) .
C15 C16 1.371(6) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 C18 1.373(8) .
C17 C22 1.378(8) .
C18 C19 1.399(9) .
C18 H18 0.9300 .
C19 C20 1.357(10) .
C19 H19 0.9300 .
C20 C21 1.343(10) .
C20 H20 0.9300 .
C21 C22 1.388(8) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 C24 1.498(4) .
C24 C25 1.319(5) .
C24 H24 0.9300 .
C25 C26 1.494(4) .
C25 H25 0.9300 .
