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_7714659
_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         'C22 H20 Cu2 N4 O12 S, 3(H2 O)'
_chemical_formula_sum            'C22 H26 Cu2 N4 O15 S'
_chemical_formula_weight         745.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_audit_block_doi                 10.5517/ccdc.csd.cc2grj81
_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                90
_cell_angle_beta                 109.463(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8031(3)
_cell_length_b                   11.9354(4)
_cell_length_c                   23.5047(6)
_cell_measurement_reflns_used    21300
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.56
_cell_volume                     2857.50(15)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(3)
_diffrn_measured_fraction_theta_full 0.9990
_diffrn_measured_fraction_theta_max 0.9990
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_unetI/netI     0.0720
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            20663
_diffrn_reflns_theta_full        24.9986
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    1.642
_exptl_absorpt_correction_T_max  0.835
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    1.7330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1524.0625
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.2566
_refine_diff_density_min         -0.7454
_refine_diff_density_rms         0.1509
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             7.9701
_refine_ls_goodness_of_fit_ref   1.1220
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    53
_refine_ls_number_parameters     404
_refine_ls_number_reflns         5021
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.1191
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0413P)^2^+2.8642P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1166
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                3697
_reflns_number_total             5021
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3dt03459c2.cif
_cod_data_source_block           Cu_CP_1
_cod_depositor_comments
'Adding full bibliography for 7714659--7714661.cif.'
_cod_database_code               7714659
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All O(H) groups, All
  O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N3) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C19)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(N3) = Uanis(N3')
Uanis(N4) = Uanis(N4')
3. Others
 Sof(N3')=Sof(H3')=Sof(N4')=Sof(H4')=1-FVAR(1)
 Sof(N3)=Sof(H3)=Sof(N4)=Sof(H4)=FVAR(1)
4.a Riding coordinates:
 O1W(H1Wa,H1Wb), O2W(H2Wa,H2Wb), O3W(H3Wa,H3Wb), O4W(H4Wa,H4Wb), O5(H1),
 O5W(H5Wa,H5Wb)
4.b Secondary CH2 refined with riding coordinates:
 C18(H18a,H18b)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1a), N3(H3), N3'(H3'), C3(H3a), N4(H4), N4'(H4'), C4(H4a), C9(H9),
 C11(H11), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C21(H21)
;
_olex2_submission_special_instructions 'No special instructions were received'