X-ray Structures and Hirshfeld Studies of Two Dinuclear Cd(II) Complexes with a s-Triazine/Pyrazolo Ligand and Pesudohalides as a Linker
Soliman, Saied M.; Al-Rasheed, Hessa H.; AL-khamis, Sarah A.; Haukka, Matti; El-Faham, Ayman; Crystals 13 (2023) 1198–; doi:10.3390/cryst13081198

data_1569809
_publ_section_title
;
 X-ray Structures and Hirshfeld Studies of Two Dinuclear Cd(II) Complexes
 with a s-Triazine/Pyrazolo Ligand and Pesudohalides as a Linker
;
_journal_issue                   8
_journal_name_full               Crystals
_journal_page_first              1198
_journal_paper_doi               10.3390/cryst13081198
_journal_volume                  13
_journal_year                    2023
_chemical_formula_sum            'C14 H17 Cd Cl N10 O'
_chemical_formula_weight         489.23
_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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                112.637(10)
_cell_angle_beta                 104.547(11)
_cell_angle_gamma                105.133(10)
_cell_formula_units_Z            2
_cell_length_a                   9.323(4)
_cell_length_b                   10.936(5)
_cell_length_c                   11.312(6)
_cell_measurement_reflns_used    8997
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.46
_cell_volume                     944.1(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            40395
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.570
_diffrn_reflns_theta_min         2.202
_exptl_absorpt_coefficient_mu    1.326
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_description       cubic
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.166
_refine_diff_density_min         -0.951
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         5760
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0329
_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^)+(0.0464P)^2^+0.8347P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0972
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5073
_reflns_number_total             5760
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            CCDC_2212588.cif
_cod_data_source_block           SA1CdClEA10N3T1RT_0m
_cod_original_cell_volume        944.2(8)
_cod_database_code               1569809
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              74462
_shelx_hkl_checksum              12662