Di-μ<sub>3</sub>-chlorido-1:2:3κ<sup>3</sup> <i>Cl</i>;2:3:4κ<sup>3</sup> <i>Cl</i>-di-μ<sub>2</sub>-chlorido-1:2κ<sup>2</sup> <i>Cl</i>;3:4κ<sup>2</sup> <i>Cl</i>-tetra-kis-[(4-amino-1,5-dimethyl-2-phenyl-2,3-di-hydro-1<i>H</i>-pyrazol-3-one-κ<sup>2</sup> <i>N</i> <sup>4</sup>,<i>O</i>)chlorido-cadmium(II)] 1.7-hydrate: a new six-coordinate geometry index, τ<sub>6</sub>.
Stoeckli-Evans, Helen; Shankar, M. G.; Kumaravel, R.; Subashini, A.; Sabari Girisun, T.; Ramamurthi, K.; Kučeráková, Monika; Dušek, Michal; Crochet, Aurélien; Acta crystallographica. Section E, Crystallographic communications 81 (2025) 393–400; doi:10.1107/S2056989025003123

data_2023471
_publ_section_title
;
 Di-&#x3bc;<sub>3</sub>-chlorido-1:2:3&#x3ba;<sup>3</sup>
 <i>Cl</i>;2:3:4&#x3ba;<sup>3</sup>
 <i>Cl</i>-di-&#x3bc;<sub>2</sub>-chlorido-1:2&#x3ba;<sup>2</sup>
 <i>Cl</i>;3:4&#x3ba;<sup>2</sup>
 <i>Cl</i>-tetra-kis-[(4-amino-1,5-dimethyl-2-phenyl-2,3-di-hydro-1<i>H</i>-pyrazol-3-one-&#x3ba;<sup>2</sup>
 <i>N</i> <sup>4</sup>,<i>O</i>)chlorido-cadmium(II)] 1.7-hydrate: a new
 six-coordinate geometry index, &#x3c4;<sub>6</sub>.
;
_journal_coeditor_code           HB8132
_journal_issue                   'Pt 5'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              393
_journal_page_last               400
_journal_paper_doi               10.1107/S2056989025003123
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          '[Cd4 Cl8 (C11 H13 N3 O)4], 1.7H2 O'
_chemical_formula_moiety         'C44 H52 Cd4 Cl8 N12 O4, 1.7(H2 O)'
_chemical_formula_sum            'C44 H55.4 Cd4 Cl8 N12 O5.7'
_chemical_formula_weight         1576.80
_chemical_name_systematic
'Di-\m~3~-chlorido-1:2:3\k^3^<i>Cl</i>;2:3:4\k^3^<i>Cl</i>-di-\m~2~-chlorido-1:2\k^2^<i>Cl</i>;3:4\k^2^<i>Cl</i>-tetrakis[(4-amino-1,5-dimethyl-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-3-one-\k^2^<i>O</i>,<i>N</i>^4^)chloridocadmium(II)] 1.7-hydrate'
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 102.006(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.0702(2)
_cell_length_b                   13.5058(2)
_cell_length_c                   19.0700(3)
_cell_measurement_reflns_used    23338
_cell_measurement_temperature    95(2)
_cell_measurement_theta_max      29.4
_cell_measurement_theta_min      2.41
_cell_volume                     2788.82(8)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020) and Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
SHELXL2019 (Sheldrick, 2015), PLATON (Spek, 2020) and publCIF
(Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2019 (Sheldrick, 2015)
;
_computing_structure_solution
;
SUPERFLIP (Palatinus & Chapuis, 2007) and
JANA2006 (Petr\?ic\<ek, et al., 2014)
;
_diffrn_ambient_temperature      95(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2027
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku OD SuperNova Dual source diffractometer with an AtlasS2 detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            46639
_diffrn_reflns_reduction_process
;
Integration of the CCD images was done by program CrysAlisPro
(Agilent Technologies, 2010). The same program was used for
indexing of the crystal shape and absorption correction.
;
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.648
_diffrn_reflns_theta_min         2.184
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.944
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2022)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_description       needle
_exptl_crystal_F_000             1554
_exptl_crystal_size_max          0.227
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.057
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.501
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         7273
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0206P)^2^+2.4714P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0485
_refine_ls_wR_factor_ref         0.0508
_reflns_number_gt                6505
_reflns_number_total             7273
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb8132.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2023471.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C44 H55.40 Cd4 Cl8 N12 O5.70'
_cod_database_code               2023471
_shelx_estimated_absorpt_t_min   0.667
_shelx_estimated_absorpt_t_max   0.897
_shelx_hkl_checksum              77052
_shelx_res_checksum              49841