Incorporating polyoxometalates and organic ligands to pursue 3d‒4f heterometallic clusters: a series of {Cr4Ln4} clusters stabilized by phthalic acid and [SiW12O40]4−
Gu, Ya-Nan; Zhao, Dan; Yu, Hao; Ge, Rui; Li, Zhong; Tian, Chong-Bian; Li, Xin-Xiong; Sun, Yan-Qiong; Zheng, Shou-Tian; RSC Advances 9 (2019) 13543–; doi:10.1039/C9RA01731C

data_7232708
_publ_section_title
;
 Incorporating polyoxometalates and organic ligands to pursue 3d--4f
 heterometallic clusters: a series of {Cr4Ln4} clusters stabilized by
 phthalic acid and [SiW12O40]4&#x2212;
;
_journal_issue                   24
_journal_name_full               'RSC Advances'
_journal_page_first              13543
_journal_paper_doi               10.1039/C9RA01731C
_journal_volume                  9
_journal_year                    2019
_chemical_formula_sum            'C32 H16 Cl2 Cr4 O83 Si Tb4 W12'
_chemical_formula_weight         4877.32
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-03-13 deposited with the CCDC.    2019-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                80.2079(13)
_cell_angle_beta                 80.4562(12)
_cell_angle_gamma                73.7358(12)
_cell_formula_units_Z            2
_cell_length_a                   12.4544(9)
_cell_length_b                   13.4312(9)
_cell_length_c                   31.842(2)
_cell_measurement_reflns_used    9851
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      49.908
_cell_measurement_theta_min      5.005
_cell_volume                     4999.3(6)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruke duo apx2'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            37382
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        24.954
_diffrn_reflns_theta_max         24.954
_diffrn_reflns_theta_min         1.593
_exptl_absorpt_coefficient_mu    17.117
_exptl_absorpt_correction_T_max  2.0
_exptl_absorpt_correction_T_min  1.0
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    3.240
_exptl_crystal_description       block
_exptl_crystal_F_000             4328
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_platon_squeeze_details          ' ?'
_refine_diff_density_max         4.971
_refine_diff_density_min         -5.302
_refine_diff_density_rms         0.387
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1240
_refine_ls_number_reflns         17215
_refine_ls_number_restraints     930
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0621P)^2^+271.2151P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1527
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14718
_reflns_number_total             17215
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ra01731c2.cif
_cod_data_source_block           1_CCDC1
_cod_original_cell_volume        4999.4(6)
_cod_database_code               7232708
_shelx_shelxl_version_number     2018/3