Fabrication of multinuclear copper cluster-based coordination polymers as urease inhibitors.
Duan, Wen-Long; Wang, Kai-Tong; Yan, Feng; Luan, Jian; Dalton transactions (Cambridge, England : 2003) 53 (2024) 1336–1345; doi:10.1039/d3dt03459c

data_7714660
_publ_section_title
;
 Fabrication of multinuclear copper cluster-based coordination polymers as
 urease inhibitors.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1336
_journal_page_last               1345
_journal_paper_doi               10.1039/d3dt03459c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C21 H15 Cu N2 O5'
_chemical_formula_sum            'C21 H15 Cu N2 O5'
_chemical_formula_weight         438.89
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc2grj92
_audit_creation_date             2023-12-04
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2023-12-04 deposited with the CCDC.	2023-12-07 downloaded from the CCDC.
;
_cell_angle_alpha                79.438(3)
_cell_angle_beta                 79.785(3)
_cell_angle_gamma                66.454(3)
_cell_formula_units_Z            2
_cell_length_a                   9.5561(8)
_cell_length_b                   10.8019(9)
_cell_length_c                   11.0894(10)
_cell_measurement_reflns_used    4835
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.556
_cell_measurement_theta_min      2.341
_cell_volume                     1024.70(15)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_unetI/netI     0.0836
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23706
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.222
_diffrn_reflns_theta_min         1.881
_exptl_absorpt_coefficient_mu    1.099
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6581
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0732 before and 0.0548 after correction.
The Ratio of minimum to maximum transmission is 0.8824.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.768
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         5544
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1269
_refine_ls_R_factor_gt           0.0601
_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/[\s^2^(Fo^2^)+(0.0914P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1436
_refine_ls_wR_factor_ref         0.1780
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3224
_reflns_number_total             5544
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03459c2.cif
_cod_data_source_block           Cu_CP_2
_cod_depositor_comments
'Adding full bibliography for 7714659--7714661.cif.'
_cod_database_code               7714660
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N2) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(N2) = Uanis(N2')
3. Others
 Fixed Sof: N2(0.5) H2(0.5) N2'(0.5) H2'(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N2'(H2'), C1(H1), C2(H2A), C4(H4), C5(H5), C10(H10), C11(H11),
 C12(H12), C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21)
;
_shelx_res_checksum              51386
_shelx_hkl_checksum              49774
_olex2_submission_special_instructions 'No special instructions were received'