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_7713566
_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 Cu, 2(C15 H15 F2 N)'
_chemical_formula_sum            'C30 H30 Cl4 Cu F4 N2'
_chemical_formula_weight         699.90
_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     dual
_audit_block_doi                 10.5517/ccdc.csd.cc22c8g6
_audit_creation_date             2018-06-06
_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                96.338(2)
_cell_angle_beta                 106.813(2)
_cell_angle_gamma                112.103(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9316(5)
_cell_length_b                   12.8000(6)
_cell_length_c                   14.2699(7)
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.334
_cell_measurement_theta_min      2.967
_cell_volume                     1558.97(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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28615
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         28.347
_diffrn_reflns_theta_min         2.967
_exptl_absorpt_coefficient_mu    1.091
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1086 before and 0.0444 after correction.
The Ratio of minimum to maximum transmission is 0.8190.
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            YELLOW
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_description       needle
_exptl_crystal_F_000             714
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.067
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         7744
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0563P)^2^+1.1459P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1173
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6181
_reflns_number_total             7744
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01375h2.cif
_cod_data_source_block           MOS_1
_cod_original_cell_volume        1558.96(13)
_cod_database_code               7713566
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.899
_shelx_estimated_absorpt_t_min   0.862
_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
 C20, C21
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C20 \\sim C21: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.01
4.a Ternary CH refined with riding coordinates:
 N1(H1), N2(H2A)
4.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C7(H7A,H7B), C23(H23A,H23B), C9(H9A,H9B), C22(H22A,H22B),
 C24(H24A,H24B)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C17(H17), C11(H11), C30(H30), C2(H2), C1(H1A), C3(H3), C20(H20),
 C28(H28), C12(H12), C27(H27), C29(H29), C13(H13), C14(H14), C16(H16), C21(H21)
;
_shelx_res_checksum              39782
_olex2_submission_special_instructions 'No special instructions were received'