Structures and magnetic properties of two heterometallic Cu(II)-Cd(II) polymers exhibiting antiferromagnetic ordering
Li, Zhongyi; Zhang, Ran; Zhu, Peng-Yu; Zhang, Chi; Wu, Dongqing; Zhai, Bin; CrystEngComm  (2022) –; doi:10.1039/D2CE00034B

data_7244394
_publ_section_title
;
 Structures and magnetic properties of two heterometallic Cu(II)-Cd(II)
 polymers exhibiting antiferromagnetic ordering
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00034B
_journal_year                    2022
_chemical_formula_sum            'C8 H28 Cd Cu O18'
_chemical_formula_weight         588.24
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-01-08 deposited with the CCDC.	2022-02-11 downloaded from the CCDC.
;
_cell_angle_alpha                68.729(5)
_cell_angle_beta                 68.636(5)
_cell_angle_gamma                70.010(5)
_cell_formula_units_Z            1
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_cell_length_b                   8.3400(9)
_cell_length_c                   9.8580(11)
_cell_measurement_reflns_used    8921
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.31
_cell_volume                     504.11(10)
_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      297(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  0.0375
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13047
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
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_diffrn_reflns_theta_max         27.535
_diffrn_reflns_theta_min         2.305
_exptl_absorpt_coefficient_mu    2.193
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick,1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_description       block
_exptl_crystal_F_000             297
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.415
_refine_diff_density_min         -1.030
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2310
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0351P)^2^+2.3186P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1037
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1926
_reflns_number_total             2310
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00034b2.cif
_cod_data_source_block           2
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_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.599
_shelx_estimated_absorpt_t_max   0.811
_shelx_res_checksum              12979
_shelx_hkl_checksum              9250