#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:39:34 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289451 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/78/7247833.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_7247833
loop_
_publ_author_name
'Duan, Wen-Long'
'Yan, Ming-Yue'
'Yan, Feng'
'Luan, Jian'
_publ_section_title
;
 Fabrication of two 5-R-isophthalic acid-modulated Cu-based coordination
 polymers as urease inhibitors
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              324
_journal_page_last               333
_journal_paper_doi               10.1039/D3CE01109G
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'C27 H18 Cu N4 O9'
_chemical_formula_weight         605.99
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2023-08-10 deposited with the CCDC.	2023-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.484(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.1004(7)
_cell_length_b                   20.907(3)
_cell_length_c                   21.437(3)
_cell_measurement_reflns_used    38329
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.52
_cell_measurement_theta_min      1.91
_cell_volume                     2278.9(6)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0927
_diffrn_reflns_av_sigmaI/netI    0.0926
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            37672
_diffrn_reflns_theta_full        31.52
_diffrn_reflns_theta_max         31.52
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    1.031
_exptl_absorpt_correction_T_max  0.893
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.640
_refine_diff_density_min         -0.919
_refine_diff_density_rms         0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         7574
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1570
_refine_ls_R_factor_gt           0.0763
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1510P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2069
_refine_ls_wR_factor_ref         0.2602
_reflns_number_gt                4064
_reflns_number_total             7574
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3ce01109g2.cif
_cod_data_source_block           Cu_CP_COOH
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7247833--7247834.cif.
;
_cod_original_cell_volume        2279.0(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7247833
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.18547(11) 0.00208(2) 0.23918(2) 0.02224(17) Uani 1 1 d . . .
N1 N 0.4290(7) 0.00403(15) 0.16722(17) 0.0195(7) Uani 1 1 d . . .
C1 C 0.6287(9) -0.0381(2) 0.1671(2) 0.0270(9) Uani 1 1 d . . .
H1A H 0.6504 -0.0678 0.1994 0.032 Uiso 1 1 calc R . .
O1 O 0.3331(6) -0.07896(15) 0.26838(15) 0.0294(7) Uani 1 1 d . . .
O2 O 0.0637(8) -0.14204(18) 0.20952(19) 0.0454(10) Uani 1 1 d . . .
N2 N 1.4868(8) 0.49262(15) -0.18047(19) 0.0252(8) Uani 1 1 d . . .
C2 C 0.8030(9) -0.0391(2) 0.1207(2) 0.0279(10) Uani 1 1 d . . .
H2A H 0.9362 -0.0695 0.1217 0.033 Uiso 1 1 calc R . .
O3 O 0.1476(7) -0.37759(17) 0.23467(16) 0.0355(8) Uani 1 1 d . . .
N3 N 0.5519(7) 0.10168(18) 0.03007(18) 0.0272(8) Uani 1 1 d . . .
H3B H 0.3952 0.1132 0.0171 0.033 Uiso 1 1 calc R . .
C3 C 0.7778(11) 0.0054(2) 0.0731(2) 0.0314(10) Uani 1 1 d . . .
H3A H 0.8884 0.0045 0.0407 0.038 Uiso 1 1 calc R . .
O4 O 0.4834(6) -0.41907(14) 0.29194(14) 0.0263(7) Uani 1 1 d . . .
N4 N 1.0264(8) 0.38496(18) -0.11071(18) 0.0304(9) Uani 1 1 d . . .
H4A H 0.9298 0.3746 -0.1439 0.036 Uiso 1 1 calc R . .
C4 C 0.5819(9) 0.0520(2) 0.0749(2) 0.0245(9) Uani 1 1 d . . .
O5 O 1.1150(7) -0.27579(17) 0.41208(18) 0.0393(9) Uani 1 1 d . . .
C5 C 0.4128(9) 0.0485(2) 0.1216(2) 0.0266(9) Uani 1 1 d . . .
H5A H 0.2788 0.0786 0.1217 0.032 Uiso 1 1 calc R . .
O6 O 1.0344(8) -0.17157(17) 0.41181(19) 0.0451(10) Uani 1 1 d . . .
H6A H 1.0484 -0.1704 0.4516 0.054 Uiso 1 1 d R . .
C6 C 0.7576(9) 0.1321(2) 0.0064(2) 0.0266(9) Uani 1 1 d . . .
C7 C 0.6932(9) 0.1889(2) -0.0332(2) 0.0239(9) Uani 1 1 d . . .
O7 O 0.9849(7) 0.11467(19) 0.0180(2) 0.0442(10) Uani 1 1 d . . .
C8 C 0.8629(9) 0.2414(2) -0.0276(2) 0.0253(9) Uani 1 1 d . . .
H8A H 1.0074 0.2408 0.0017 0.030 Uiso 1 1 calc R . .
O8 O 1.1196(8) 0.36244(17) -0.00768(16) 0.0392(9) Uani 1 1 d . . .
O9 O 0.2301(7) 0.24587(16) -0.16194(16) 0.0348(8) Uani 1 1 d . . .
H9A H 0.0878 0.2364 -0.1460 0.042 Uiso 1 1 d R . .
C9 C 0.8148(9) 0.2945(2) -0.0660(2) 0.0243(9) Uani 1 1 d . . .
C10 C 0.6001(9) 0.2945(2) -0.1101(2) 0.0253(9) Uani 1 1 d . . .
H10A H 0.5677 0.3301 -0.1355 0.030 Uiso 1 1 calc R . .
C11 C 0.4335(9) 0.2421(2) -0.1167(2) 0.0268(9) Uani 1 1 d . . .
C12 C 0.4743(9) 0.1898(2) -0.0769(2) 0.0270(9) Uani 1 1 d . . .
H12A H 0.3569 0.1557 -0.0794 0.032 Uiso 1 1 calc R . .
C13 C 0.9995(9) 0.3497(2) -0.0578(2) 0.0278(10) Uani 1 1 d . . .
C14 C 1.1987(10) 0.4365(2) -0.1150(2) 0.0293(10) Uani 1 1 d . . .
C15 C 1.2552(15) 0.4803(3) -0.0679(3) 0.0527(17) Uani 1 1 d . . .
H15A H 1.1787 0.4767 -0.0301 0.063 Uiso 1 1 calc R . .
C16 C 1.4255(16) 0.5290(3) -0.0777(3) 0.062(2) Uani 1 1 d . . .
H16A H 1.4600 0.5598 -0.0469 0.074 Uiso 1 1 calc R . .
C17 C 1.5457(13) 0.5329(3) -0.1323(3) 0.0433(14) Uani 1 1 d . . .
H17A H 1.6722 0.5643 -0.1364 0.052 Uiso 1 1 calc R . .
C18 C 1.3160(9) 0.4452(2) -0.1713(2) 0.0269(9) Uani 1 1 d . . .
H18A H 1.2738 0.4168 -0.2039 0.032 Uiso 1 1 calc R . .
C19 C 0.2485(10) -0.1342(2) 0.2494(2) 0.0270(9) Uani 1 1 d . . .
C20 C 0.3960(9) -0.19041(19) 0.2788(2) 0.0221(8) Uani 1 1 d . . .
C21 C 0.6157(9) -0.18292(19) 0.3216(2) 0.0262(9) Uani 1 1 d . . .
H21A H 0.6731 -0.1421 0.3331 0.031 Uiso 1 1 calc R . .
C22 C 0.7492(9) -0.2362(2) 0.3470(2) 0.0241(9) Uani 1 1 d . . .
C23 C 0.9820(9) -0.2305(2) 0.3936(2) 0.0276(9) Uani 1 1 d . . .
C24 C 0.6691(9) -0.2971(2) 0.3293(2) 0.0263(9) Uani 1 1 d . . .
H24A H 0.7638 -0.3325 0.3449 0.032 Uiso 1 1 calc R . .
C25 C 0.4470(9) -0.30573(19) 0.2882(2) 0.0225(8) Uani 1 1 d . . .
C26 C 0.3503(9) -0.3710(2) 0.2698(2) 0.0223(9) Uani 1 1 d . . .
C27 C 0.3107(9) -0.25244(19) 0.2635(2) 0.0238(9) Uani 1 1 d . . .
H27A H 0.1611 -0.2583 0.2364 0.029 Uiso 1 1 calc R . .
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
O1 Cu1 O4 176.45(14) . 2 ?
O1 Cu1 N1 91.00(13) . . ?
O4 Cu1 N1 90.18(13) 2 . ?
O1 Cu1 N2 88.92(13) . 4_466 ?
O4 Cu1 N2 90.43(13) 2 4_466 ?
N1 Cu1 N2 171.16(15) . 4_466 ?
C5 N1 C1 116.9(4) . . ?
C5 N1 Cu1 123.6(3) . . ?
C1 N1 Cu1 119.4(3) . . ?
N1 C1 C2 122.6(4) . . ?
C19 O1 Cu1 124.7(3) . . ?
C18 N2 C17 117.2(4) . . ?
C18 N2 Cu1 121.8(3) . 4_765 ?
C17 N2 Cu1 120.7(3) . 4_765 ?
C3 C2 C1 119.6(4) . . ?
C6 N3 C4 123.5(4) . . ?
C2 C3 C4 118.4(5) . . ?
C26 O4 Cu1 109.2(3) . 2_545 ?
C13 N4 C14 125.1(4) . . ?
C5 C4 C3 118.2(4) . . ?
C5 C4 N3 119.6(4) . . ?
C3 C4 N3 122.2(4) . . ?
N1 C5 C4 124.1(4) . . ?
O7 C6 N3 122.1(4) . . ?
O7 C6 C7 121.3(4) . . ?
N3 C6 C7 116.5(4) . . ?
C8 C7 C12 120.2(4) . . ?
C8 C7 C6 118.2(4) . . ?
C12 C7 C6 121.6(4) . . ?
C9 C8 C7 119.7(4) . . ?
C10 C9 C8 119.7(4) . . ?
C10 C9 C13 122.5(4) . . ?
C8 C9 C13 117.8(4) . . ?
C11 C10 C9 120.8(4) . . ?
O9 C11 C10 116.8(4) . . ?
O9 C11 C12 123.3(4) . . ?
C10 C11 C12 119.8(4) . . ?
C11 C12 C7 119.6(4) . . ?
O8 C13 N4 122.3(4) . . ?
O8 C13 C9 122.7(4) . . ?
N4 C13 C9 115.0(4) . . ?
C15 C14 N4 124.1(5) . . ?
C15 C14 C18 117.8(4) . . ?
N4 C14 C18 118.1(4) . . ?
C16 C15 C14 118.9(5) . . ?
C15 C16 C17 120.6(5) . . ?
N2 C17 C16 122.1(5) . . ?
N2 C18 C14 123.2(4) . . ?
O2 C19 O1 123.9(4) . . ?
O2 C19 C20 121.1(4) . . ?
O1 C19 C20 115.0(4) . . ?
C27 C20 C21 118.4(4) . . ?
C27 C20 C19 119.3(4) . . ?
C21 C20 C19 122.3(4) . . ?
C22 C21 C20 120.6(4) . . ?
C24 C22 C21 120.2(4) . . ?
C24 C22 C23 117.4(4) . . ?
C21 C22 C23 122.4(4) . . ?
O5 C23 O6 122.7(4) . . ?
O5 C23 C22 123.4(4) . . ?
O6 C23 C22 113.9(4) . . ?
C22 C24 C25 120.1(4) . . ?
C24 C25 C27 119.6(4) . . ?
C24 C25 C26 121.4(4) . . ?
C27 C25 C26 119.0(4) . . ?
O3 C26 O4 122.1(4) . . ?
O3 C26 C25 120.3(4) . . ?
O4 C26 C25 117.6(4) . . ?
C25 C27 C20 120.9(4) . . ?
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 O1 1.938(3) . ?
Cu1 O4 1.953(3) 2 ?
Cu1 N1 2.055(4) . ?
Cu1 N2 2.068(4) 4_466 ?
N1 C5 1.347(5) . ?
N1 C1 1.348(5) . ?
C1 C2 1.384(7) . ?
O1 C19 1.288(6) . ?
O2 C19 1.233(6) . ?
N2 C18 1.344(5) . ?
N2 C17 1.347(6) . ?
N2 Cu1 2.069(4) 4_765 ?
C2 C3 1.379(6) . ?
O3 C26 1.238(5) . ?
N3 C6 1.359(6) . ?
N3 C4 1.416(5) . ?
C3 C4 1.398(7) . ?
O4 C26 1.282(5) . ?
O4 Cu1 1.953(3) 2_545 ?
N4 C13 1.369(6) . ?
N4 C14 1.398(5) . ?
C4 C5 1.372(6) . ?
O5 C23 1.213(6) . ?
O6 C23 1.313(5) . ?
C6 O7 1.223(6) . ?
C6 C7 1.481(6) . ?
C7 C8 1.396(6) . ?
C7 C12 1.401(6) . ?
C8 C9 1.394(6) . ?
O8 C13 1.224(6) . ?
O9 C11 1.366(5) . ?
C9 C10 1.390(6) . ?
C9 C13 1.491(6) . ?
C10 C11 1.388(6) . ?
C11 C12 1.390(6) . ?
C14 C15 1.377(7) . ?
C14 C18 1.400(7) . ?
C15 C16 1.366(8) . ?
C16 C17 1.366(8) . ?
C19 C20 1.507(6) . ?
C20 C27 1.399(6) . ?
C20 C21 1.400(6) . ?
C21 C22 1.394(6) . ?
C22 C24 1.382(6) . ?
C22 C23 1.495(6) . ?
C24 C25 1.391(6) . ?
C25 C27 1.396(6) . ?
C25 C26 1.494(6) . ?
