Fabrication of metal-organic salts with heterogeneous conformations of ligand as dual-functional of urease and nitrification inhibitors
Duan, Wen-Long; Ma, Cong; Luan, Jian; Ding, Fang; Yan, Feng; Zhang, Lei; Li, Wenze; Dalton Transactions  (2023) –; doi:10.1039/D3DT01375H

data_7713568
_publ_section_title
;
 Fabrication of metal-organic salts with heterogeneous conformations of
 ligand as dual-functional of urease and nitrification inhibitors
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01375H
_journal_year                    2023
_chemical_formula_moiety         'Cl4 Zn, 2(C15 H15 F2 N)'
_chemical_formula_sum            'C30 H30 Cl4 F4 N2 Zn'
_chemical_formula_weight         701.73
_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     iterative
_audit_block_doi                 10.5517/ccdc.csd.cc22c8d4
_audit_creation_date             2018-07-10
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_audit_update_record
;
2023-07-12 deposited with the CCDC.	2023-07-25 downloaded from the CCDC.
;
_cell_angle_alpha                93.920(2)
_cell_angle_beta                 107.938(2)
_cell_angle_gamma                110.797(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0080(5)
_cell_length_b                   12.4928(6)
_cell_length_c                   14.2889(7)
_cell_measurement_reflns_used    9886
_cell_measurement_temperature    298
_cell_measurement_theta_max      28.320
_cell_measurement_theta_min      3.017
_cell_volume                     1556.88(14)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker D8 Venture diffractrometer'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'CCD Areadetetor'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26072
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         28.342
_diffrn_reflns_theta_min         3.017
_exptl_absorpt_coefficient_mu    1.179
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1207 before and 0.0533 after correction.
The Ratio of minimum to maximum transmission is 0.7431.
The \l/2 correction factor is 0.00150.
The disorder may be caused by the overlarge thermal vibration of the terminal atoms of the molecule, which is common in organic ligands and have not been found a better model for these.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_description       plate
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.596
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         7564
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0640P)^2^+1.9310P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1349
_refine_ls_wR_factor_ref         0.1470
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6136
_reflns_number_total             7564
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01375h2.cif
_cod_data_source_block           MOS_2
_cod_original_cell_volume        1556.88(13)
_cod_database_code               7713568
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.891
_shelx_estimated_absorpt_t_min   0.852
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Rigid bond restraints
 C24, C29
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Ternary CH refined with riding coordinates:
 N1(H1), N2(H2)
3.b Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C15(H15A,H15B), C1(H1A,H1B), C8(H8A,H8B), C23(H23A,H23B),
 C16(H16A,H16B)
3.c Aromatic/amide H refined with riding coordinates:
 C29(H29), C28(H28), C27(H27), C26(H26), C3(H3), C22(H22), C14(H14), C19(H19),
 C4(H4), C6(H6), C21(H21), C5(H5), C20(H20), C11(H11), C13(H13), C12(H12)
3.d Fitted hexagon refined as free rotating group:
 C24(C29,C28,C27,C26,C25)
;
_shelx_res_checksum              75314
_olex2_submission_special_instructions 'No special instructions were received'