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#$Date: 2022-09-27 01:49:36 +0300 (Tue, 27 Sep 2022) $
#$Revision: 278198 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/13/7711335.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_7711335
loop_
_publ_author_name
'Ghosh, Dipankar'
'Damodaran, Krishna K.'
_publ_section_title
;
 Analysing the Role of Anions in the Synthesis of Catalytic Active
 Urea-based MOF
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02421G
_journal_year                    2022
_chemical_formula_moiety         '[C15 H10 Cu N2 O5] [C9 H24 N3 O3]'
_chemical_formula_sum            'C24 H34 Cu N5 O8'
_chemical_formula_weight         584.10
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      tetragonal
_space_group_IT_number           124
_space_group_name_Hall           '-P 4 2c'
_space_group_name_H-M_alt        'P 4/m c c'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-09-08 deposited with the CCDC.	2022-09-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.2686(3)
_cell_length_b                   15.2686(3)
_cell_length_c                   29.2342(6)
_cell_measurement_reflns_used    9108
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      66.55
_cell_measurement_theta_min      2.89
_cell_volume                     6815.4(2)
_computing_cell_refinement       'SAINT V8.35A (Bruker, 2016)'
_computing_data_collection       'SAINT V8.35A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.35A (Bruker, 2016)'
_computing_molecular_graphics    'MERCURY CSD 4.2.0'
_computing_publication_material  'MERCURY CSD 4.2.0'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SAINT V8.35A (Bruker, 2016)'
_diffrn_ambient_temperature      250(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            37664
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        66.614
_diffrn_reflns_theta_max         66.614
_diffrn_reflns_theta_min         2.894
_exptl_absorpt_coefficient_mu    1.285
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6339
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0966 before and 0.0599 after correction. The Ratio of minimum to maximum transmission is 0.8421. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_description       needle
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.992
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         3094
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0767
_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)+(0.1753P)²+3.9652P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2625
_refine_ls_wR_factor_ref         0.2821
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2175
_reflns_number_total             3094
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02421g2.cif
_cod_data_source_block           cu_kk_dg_hi_101_b4_0m_a_sq
_cod_original_cell_volume        6815.4(3)
_cod_database_code               7711335
_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.
;
_shelx_estimated_absorpt_t_min   0.851
_shelx_estimated_absorpt_t_max   0.950
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z+1/2'
'x, -y, -z+1/2'
'y, x, -z+1/2'
'-y, -x, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z-1/2'
'-x, y, z-1/2'
'-y, -x, z-1/2'
'y, x, 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
O1 O 0.5230(3) 0.1117(3) 0.54716(12) 0.0800(10) Uani 1 1 d . . . . .
Cu1 Cu 0.57633(6) 0.03879(6) 0.5000 0.0575(4) Uani 1 2 d S T P . .
C2 C 0.4467(4) 0.0987(4) 0.56274(19) 0.0783(16) Uani 1 1 d . . . . .
O3 O 0.3918(3) 0.0431(3) 0.54821(13) 0.0820(11) Uani 1 1 d . . . . .
C4 C 0.4202(4) 0.1539(4) 0.60293(19) 0.0877(17) Uani 1 1 d . . . . .
C5 C 0.3464(5) 0.1364(5) 0.6271(2) 0.104(2) Uani 1 1 d . . . . .
H5 H 0.3101 0.0902 0.6175 0.124 Uiso 1 1 calc R U . . .
C6 C 0.3223(5) 0.1844(5) 0.6656(2) 0.109(2) Uani 1 1 d . . . . .
H6 H 0.2709 0.1709 0.6818 0.130 Uiso 1 1 calc R U . . .
C7 C 0.3758(4) 0.2522(4) 0.6795(2) 0.095(2) Uani 1 1 d . . . . .
C8 C 0.4504(5) 0.2721(5) 0.6545(2) 0.122(3) Uani 1 1 d . . . . .
H8 H 0.4853 0.3201 0.6631 0.146 Uiso 1 1 calc R U . . .
C9 C 0.4738(5) 0.2217(5) 0.6168(2) 0.110(2) Uani 1 1 d . . . . .
H9 H 0.5259 0.2337 0.6008 0.131 Uiso 1 1 calc R U . . .
N10 N 0.3596(4) 0.3050(4) 0.71744(18) 0.113(2) Uani 1 1 d . . . . .
H10 H 0.3947 0.3494 0.7207 0.136 Uiso 1 1 calc R U . . .
C11 C 0.2968(5) 0.2968(5) 0.7500 0.111(3) Uani 1 2 d S T P . .
O12 O 0.2430(3) 0.2430(3) 0.7500 0.141(3) Uani 1 2 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C2 O1 Cu1 123.3(4) . . ?
O3 Cu1 O3 92.8(3) 9_656 2_655 ?
O3 Cu1 O1 87.64(18) 9_656 10_556 ?
O3 Cu1 O1 169.50(19) 2_655 10_556 ?
O3 Cu1 O1 169.50(19) 9_656 . ?
O3 Cu1 O1 87.64(18) 2_655 . ?
O1 Cu1 O1 90.0(2) 10_556 . ?
O3 Cu1 Cu1 86.10(14) 9_656 9_656 ?
O3 Cu1 Cu1 86.10(14) 2_655 9_656 ?
O1 Cu1 Cu1 83.47(13) 10_556 9_656 ?
O1 Cu1 Cu1 83.46(13) . 9_656 ?
O1 C2 O3 126.3(5) . . ?
O1 C2 C4 116.2(6) . . ?
O3 C2 C4 117.4(6) . . ?
C2 O3 Cu1 120.6(4) . 9_656 ?
C5 C4 C9 119.1(5) . . ?
C5 C4 C2 121.4(6) . . ?
C9 C4 C2 119.4(5) . . ?
C4 C5 C6 122.5(6) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C7 C6 C5 118.5(6) . . ?
C7 C6 H6 120.8 . . ?
C5 C6 H6 120.8 . . ?
C6 C7 C8 119.8(5) . . ?
C6 C7 N10 124.3(5) . . ?
C8 C7 N10 115.9(5) . . ?
C7 C8 C9 120.4(6) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C4 C9 C8 119.7(6) . . ?
C4 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C11 N10 C7 129.1(6) . . ?
C11 N10 H10 115.5 . . ?
C7 N10 H10 115.5 . . ?
O12 C11 N10 124.4(4) . 7_556 ?
O12 C11 N10 124.4(4) . . ?
N10 C11 N10 111.2(9) 7_556 . ?
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
O1 C2 1.266(7) . ?
O1 Cu1 1.950(3) . ?
Cu1 O3 1.945(4) 9_656 ?
Cu1 O3 1.945(4) 2_655 ?
Cu1 O1 1.950(3) 10_556 ?
Cu1 Cu1 2.6146(19) 9_656 ?
C2 O3 1.267(7) . ?
C2 C4 1.500(7) . ?
O3 Cu1 1.946(4) 9_656 ?
C4 C5 1.357(9) . ?
C4 C9 1.380(9) . ?
C5 C6 1.393(8) . ?
C5 H5 0.9400 . ?
C6 C7 1.378(9) . ?
C6 H6 0.9400 . ?
C7 C8 1.387(9) . ?
C7 N10 1.394(7) . ?
C8 C9 1.391(8) . ?
C8 H8 0.9400 . ?
C9 H9 0.9400 . ?
N10 C11 1.357(8) . ?
N10 H10 0.8700 . ?
C11 O12 1.161(11) . ?
C11 N10 1.357(8) 7_556 ?
