2-Imidazolidone metal complexes: increased hydrogen bonds and fused ring ligand ratio to be insensitive
Kuang, Baolong; Wang, Tingwei; Zhang, Chao; Zhang, Han; Lu, Zujia; Xie, Zhiming; Xu, Meiqi; Yi, Zhenxin; Zhang, Jianguo; CrystEngComm 25 (2023) 6449–6454; doi:10.1039/D3CE00891F

data_7247598
_publ_section_title
;
 2-Imidazolidone metal complexes: increased hydrogen bonds and fused ring
 ligand ratio to be insensitive
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              6449
_journal_page_last               6454
_journal_paper_doi               10.1039/D3CE00891F
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C12 H24 Cl2 Cu N8 O12'
_chemical_formula_weight         606.83
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2023-08-06 deposited with the CCDC.	2023-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                87.583(3)
_cell_angle_beta                 78.690(2)
_cell_angle_gamma                77.157(2)
_cell_formula_units_Z            1
_cell_length_a                   7.4339(7)
_cell_length_b                   8.4275(8)
_cell_length_c                   9.0714(8)
_cell_measurement_reflns_used    1734
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.613
_cell_measurement_theta_min      2.479
_cell_volume                     543.34(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2635
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    1.332
_exptl_absorpt_correction_T_max  0.6179
_exptl_absorpt_correction_T_min  0.5856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.855
_exptl_crystal_density_meas      1.855
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             311
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.297
_refine_diff_density_min         -1.475
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       0.33(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         1867
_refine_ls_number_restraints     103
_refine_ls_restrained_S_all      1.494
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0780
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1619P)^2^+0.5562P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2110
_refine_ls_wR_factor_ref         0.2183
_reflns_number_gt                1654
_reflns_number_total             1867
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3ce00891f2.cif
_cod_data_source_block           230506d
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7247597--7247598.cif.
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7247598