#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:39:34 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289451 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/78/7247834.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_7247834
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            'C34 H24 Cu2 N6 O17'
_chemical_formula_weight         915.67
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3687(6)
_cell_length_b                   19.6383(9)
_cell_length_c                   12.8093(5)
_cell_measurement_reflns_used    54831
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.43
_cell_volume                     3362.9(3)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0814
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            52068
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    1.360
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_correction_T_min  0.804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4302
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0501P)²+2.7570P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.1094
_reflns_number_gt                2850
_reflns_number_total             4302
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3ce01109g2.cif
_cod_data_source_block           Cu_CP-NO2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' 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_database_code               7247834
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.63575(3) 0.024511(17) 0.61855(3) 0.02865(12) Uani 1 1 d . . .
O1 O 0.64608(15) 0.11936(10) 0.56800(15) 0.0334(5) Uani 1 1 d . . .
O1W O 0.48953(15) 0.03541(9) 0.61582(14) 0.0323(4) Uani 1 1 d . . .
H1WA H 0.4439 0.0113 0.6434 0.039 Uiso 1 1 d R . .
H1WB H 0.4764 0.0657 0.5704 0.039 Uiso 1 1 d R . .
C1 C 0.8265(3) -0.04663(16) 0.5908(3) 0.0414(8) Uani 1 1 d . . .
H1A H 0.7855 -0.0826 0.5706 0.050 Uiso 1 1 calc R . .
N1 N 0.78523(18) 0.01397(12) 0.61252(18) 0.0330(5) Uani 1 1 d . . .
N2 N 1.00557(19) 0.11829(12) 0.66126(19) 0.0369(6) Uani 1 1 d . . .
H2B H 0.9752 0.1567 0.6548 0.044 Uiso 1 1 calc R . .
O2 O 0.63981(17) 0.06803(10) 0.41424(17) 0.0422(5) Uani 1 1 d . . .
C2 C 0.9280(2) -0.05689(16) 0.5978(3) 0.0426(8) Uani 1 1 d . . .
H2A H 0.9544 -0.0997 0.5836 0.051 Uiso 1 1 calc R . .
N3 N 0.6543(2) 0.2500 0.1401(3) 0.0305(8) Uani 1 2 d S . .
O3 O 0.61807(15) -0.06864(10) 0.67225(17) 0.0384(5) Uani 1 1 d . . .
C3 C 0.9905(3) -0.00495(17) 0.6252(2) 0.0401(7) Uani 1 1 d . . .
H3A H 1.0590 -0.0120 0.6314 0.048 Uiso 1 1 calc R . .
C4 C 0.9484(2) 0.05930(15) 0.6437(2) 0.0330(7) Uani 1 1 d . . .
O4 O 0.59056(17) -0.12383(11) 0.52175(16) 0.0443(6) Uani 1 1 d . . .
N4 N 0.6000(3) -0.2500 0.9530(3) 0.0318(8) Uani 1 2 d S . .
C5 C 0.8457(2) 0.06564(15) 0.6379(2) 0.0330(7) Uani 1 1 d . . .
H5A H 0.8172 0.1078 0.6522 0.040 Uiso 1 1 calc R . .
O5 O 0.6556(3) 0.19682(13) 0.09474(19) 0.0784(10) Uani 1 1 d . . .
O6 O 0.5993(2) -0.19514(12) 0.99811(17) 0.0510(6) Uani 1 1 d . . .
C6 C 1.1039(2) 0.12075(16) 0.6874(2) 0.0338(7) Uani 1 1 d . . .
O7 O 1.15179(16) 0.06969(11) 0.71158(16) 0.0426(5) Uani 1 1 d . . .
C7 C 1.1535(2) 0.18870(16) 0.6810(2) 0.0342(7) Uani 1 1 d . . .
O8 O 1.4083(2) 0.2500 0.6381(3) 0.0650(11) Uani 1 2 d S . .
H8B H 1.4161 0.2812 0.5987 0.078 Uiso 0.50 1 d PR . .
C8 C 1.2564(2) 0.18903(19) 0.6628(2) 0.0447(8) Uani 1 1 d . . .
H8A H 1.2909 0.1481 0.6565 0.054 Uiso 1 1 calc R . .
C9 C 1.3069(3) 0.2500 0.6543(3) 0.0488(13) Uani 1 2 d S . .
C10 C 1.1020(3) 0.2500 0.6907(3) 0.0327(9) Uani 1 2 d S . .
H10A H 1.0335 0.2500 0.7036 0.039 Uiso 1 2 calc SR . .
C11 C 0.6446(2) 0.11990(14) 0.4690(2) 0.0294(6) Uani 1 1 d . . .
C12 C 0.6493(2) 0.18824(13) 0.4155(2) 0.0255(6) Uani 1 1 d . . .
C13 C 0.6513(2) 0.18863(14) 0.3070(2) 0.0270(6) Uani 1 1 d . . .
H13A H 0.6517 0.1479 0.2699 0.032 Uiso 1 1 calc R . .
C14 C 0.6528(3) 0.2500 0.2549(3) 0.0245(8) Uani 1 2 d S . .
C15 C 0.5982(3) -0.2500 0.6251(3) 0.0277(8) Uani 1 2 d S . .
H15A H 0.5949 -0.2500 0.5526 0.033 Uiso 1 2 calc SR . .
C16 C 0.6485(3) 0.2500 0.4693(3) 0.0255(8) Uani 1 2 d S . .
H16A H 0.6474 0.2500 0.5419 0.031 Uiso 1 2 calc SR . .
C17 C 0.6021(2) -0.12156(15) 0.6181(2) 0.0325(6) Uani 1 1 d . . .
C18 C 0.6006(2) -0.18806(13) 0.6784(2) 0.0251(6) Uani 1 1 d . . .
C19 C 0.6027(2) -0.18809(13) 0.7865(2) 0.0254(6) Uani 1 1 d . . .
H19A H 0.6048 -0.1474 0.8236 0.030 Uiso 1 1 calc R . .
C20 C 0.6015(3) -0.2500 0.8380(3) 0.0240(8) Uani 1 2 d S . .
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
O1W Cu1 O3 89.32(8) . . ?
O1W Cu1 O1 87.77(8) . . ?
O3 Cu1 O1 176.78(8) . . ?
O1W Cu1 N1 176.76(9) . . ?
O3 Cu1 N1 92.13(9) . . ?
O1 Cu1 N1 90.86(9) . . ?
O1W Cu1 O7 93.77(7) . 6_557 ?
O3 Cu1 O7 92.18(8) . 6_557 ?
O1 Cu1 O7 86.64(8) . 6_557 ?
N1 Cu1 O7 89.07(9) . 6_557 ?
C11 O1 Cu1 109.53(18) . . ?
N1 C1 C2 121.5(3) . . ?
C5 N1 C1 118.4(3) . . ?
C5 N1 Cu1 120.88(19) . . ?
C1 N1 Cu1 120.5(2) . . ?
C6 N2 C4 126.5(3) . . ?
C3 C2 C1 120.8(3) . . ?
O5 N3 O5 121.8(4) . 8_565 ?
O5 N3 C14 119.08(18) . . ?
O5 N3 C14 119.08(18) 8_565 . ?
C17 O3 Cu1 126.20(18) . . ?
C2 C3 C4 118.1(3) . . ?
C5 C4 N2 118.4(3) . . ?
C5 C4 C3 118.1(3) . . ?
N2 C4 C3 123.4(3) . . ?
O6 N4 O6 123.6(3) . 8 ?
O6 N4 C20 118.22(17) . . ?
O6 N4 C20 118.22(17) 8 . ?
N1 C5 C4 123.1(3) . . ?
O7 C6 N2 122.5(3) . . ?
O7 C6 C7 120.8(3) . . ?
N2 C6 C7 116.6(3) . . ?
C6 O7 Cu1 119.48(18) . 6_657 ?
C8 C7 C10 119.9(3) . . ?
C8 C7 C6 116.8(3) . . ?
C10 C7 C6 123.3(3) . . ?
C9 C8 C7 120.0(3) . . ?
O8 C9 C8 119.8(2) . . ?
O8 C9 C8 119.7(2) . 8_565 ?
C8 C9 C8 120.5(4) . 8_565 ?
C7 C10 C7 119.7(4) . 8_565 ?
O2 C11 O1 124.1(3) . . ?
O2 C11 C12 118.5(2) . . ?
O1 C11 C12 117.4(2) . . ?
C13 C12 C16 119.3(3) . . ?
C13 C12 C11 117.4(2) . . ?
C16 C12 C11 123.3(2) . . ?
C14 C13 C12 119.3(3) . . ?
C13 C14 C13 122.0(3) 8_565 . ?
C13 C14 N3 118.98(17) 8_565 . ?
C13 C14 N3 118.98(17) . . ?
C18 C15 C18 121.3(3) . 8 ?
C12 C16 C12 120.8(3) 8_565 . ?
O4 C17 O3 126.4(3) . . ?
O4 C17 C18 118.2(3) . . ?
O3 C17 C18 115.4(2) . . ?
C19 C18 C15 119.3(3) . . ?
C19 C18 C17 120.6(2) . . ?
C15 C18 C17 120.1(2) . . ?
C18 C19 C20 118.5(3) . . ?
C19 C20 C19 123.0(3) . 8 ?
C19 C20 N4 118.50(17) . . ?
C19 C20 N4 118.50(17) 8 . ?
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 O1W 1.967(2) . ?
Cu1 O3 1.969(2) . ?
Cu1 O1 1.9769(19) . ?
Cu1 N1 2.011(2) . ?
Cu1 O7 2.360(2) 6_557 ?
O1 C11 1.269(3) . ?
C1 N1 1.341(4) . ?
C1 C2 1.375(5) . ?
N1 C5 1.337(4) . ?
N2 C6 1.358(4) . ?
N2 C4 1.406(4) . ?
O2 C11 1.238(3) . ?
C2 C3 1.364(5) . ?
N3 O5 1.195(3) . ?
N3 O5 1.195(3) 8_565 ?
N3 C14 1.471(5) . ?
O3 C17 1.268(4) . ?
C3 C4 1.402(4) . ?
C4 C5 1.380(4) . ?
O4 C17 1.244(3) . ?
N4 O6 1.223(2) . ?
N4 O6 1.223(2) 8 ?
N4 C20 1.473(5) . ?
C6 O7 1.229(3) . ?
C6 C7 1.492(4) . ?
O7 Cu1 2.360(2) 6_657 ?
C7 C8 1.396(4) . ?
C7 C10 1.392(4) . ?
O8 C9 1.371(5) . ?
C8 C9 1.379(4) . ?
C9 C8 1.379(4) 8_565 ?
C10 C7 1.392(4) 8_565 ?
C11 C12 1.508(4) . ?
C12 C13 1.391(4) . ?
C12 C16 1.395(3) . ?
C13 C14 1.378(3) . ?
C14 C13 1.378(3) 8_565 ?
C15 C18 1.395(3) . ?
C15 C18 1.395(3) 8 ?
C16 C12 1.395(3) 8_565 ?
C17 C18 1.518(4) . ?
C18 C19 1.385(4) . ?
C19 C20 1.383(3) . ?
C20 C19 1.383(3) 8 ?
