Partial and complete hydrolysis of metal complexes based on monoiminoacenaphthene-1-ones
Lukoyanov, Anton N.; Zvereva, Yulia V.; Cherkasov, Anton V.; Zhigulin, Grigory Yu.; Kharitonov, Nikita P.; Ketkov, Sergey Yu.; CrystEngComm 27 (2025) 1749–1762; doi:10.1039/D4CE01199F

data_7249930
_publ_section_title
;
 Partial and complete hydrolysis of metal complexes based on
 monoiminoacenaphthene-1-ones
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              1749
_journal_page_last               1762
_journal_paper_doi               10.1039/D4CE01199F
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C24 H26 Cl N O'
_chemical_formula_sum            'C24 H26 Cl N O'
_chemical_formula_weight         379.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-10-30 deposited with the CCDC.	2025-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.630(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.4234(7)
_cell_length_b                   10.4958(4)
_cell_length_c                   14.8391(7)
_cell_measurement_reflns_used    5174
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.3980
_cell_measurement_theta_min      3.5760
_cell_volume                     2102.37(18)
_computing_cell_refinement       'CAP 38.46'
_computing_data_collection       'CAP 38.46'
_computing_data_reduction        'CAP 38.46'
_computing_structure_refinement  'SHELXL 2018/3'
_computing_structure_solution    'SHELXT 2018/2'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku OD Xcalibur E'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24215
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.934
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.925
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'CAP 38.46'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_description       prism
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         3713
_refine_ls_number_restraints     489
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0501
_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^)+(0.0499P)^2^+2.4059P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1259
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2820
_reflns_number_total             3713
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce01199f2.cif
_cod_data_source_block           C24H26ClNO
_cod_depositor_comments
'Adding full bibliography for 7249926--7249932.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7249930
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.944
_shelx_estimated_absorpt_t_max   0.983
_shelx_res_checksum              19631