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_7713569
_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         'Cd Cl4, 2(C15 H15 F2 N)'
_chemical_formula_sum            'C30 H30 Cd Cl4 F4 N2'
_chemical_formula_weight         748.76
_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.cc22c8f5
_audit_creation_date             2023-05-04
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_audit_update_record
;
2023-05-09 deposited with the CCDC.	2023-07-25 downloaded from the CCDC.
;
_cell_angle_alpha                93.582(2)
_cell_angle_beta                 108.067(2)
_cell_angle_gamma                111.162(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9952(6)
_cell_length_b                   12.5695(8)
_cell_length_c                   14.5331(9)
_cell_measurement_reflns_used    9854
_cell_measurement_temperature    298
_cell_measurement_theta_max      28.345
_cell_measurement_theta_min      3.003
_cell_volume                     1587.14(17)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_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    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      298.0
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'CCD Areadetetor'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.955
_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       -19
_diffrn_reflns_number            23765
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         28.366
_diffrn_reflns_theta_min         3.003
_exptl_absorpt_coefficient_mu    1.071
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5383
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1144 before and 0.0630 after correction. The Ratio of minimum to maximum transmission is 0.7219. The \l/2 correction factor is 0.00150.'
_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    1.567
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.375
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         7603
_refine_ls_number_restraints     128
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0624
_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^)+(0.0648P)^2^+5.4968P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1521
_refine_ls_wR_factor_ref         0.1610
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6631
_reflns_number_total             7603
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01375h2.cif
_cod_data_source_block           MOS_3
_cod_original_cell_volume        1587.13(17)
_cod_database_code               7713569
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.910
_shelx_estimated_absorpt_t_min   0.864
_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
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.008 and sigma for 1-3 distances of 0.008
3. Uiso/Uaniso restraints and constraints
Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C3) \\sim Ueq: with sigma of 0.008 and sigma for terminal atoms of 0.005
4.a Ternary CH refined with riding coordinates:
 N1(H1), N2(H2)
4.b Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C1(H1A,H1B), C22(H22A,H22B), C23(H23A,H23B), C15(H15A,H15B),
 C8(H8A,H8B)
4.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C25(H25), C21(H21), C11(H11), C28(H28), C13(H13), C27(H27),
 C18(H18), C20(H20), C12(H12), C26(H26), C6(H6), C5(H5), C4(H4), C3(H3),
 C19(H19)
4.d Fitted hexagon refined as free rotating group:
 C7(C6,C5,C4,C3,C2)
;
_shelx_res_checksum              60212
_olex2_submission_special_instructions 'No special instructions were received'