A series of organic hybrid polyoxovanadate clusters incorporating tris(hydroxymethyl)methane derivatives
Huang, Li; Ouyang, Congrui; Liu, Xing; Zhou, Jian; Zou, Hua-Hong; Yuan, Hua; Wen, Dou; Dalton Transactions  (2021) –; doi:10.1039/D1DT02912F

data_7708453
_publ_section_title
;
 A series of organic hybrid polyoxovanadate clusters incorporating
 tris(hydroxymethyl)methane derivatives
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02912F
_journal_year                    2021
_chemical_formula_moiety         'C22 H42 N2 O16 V4'
_chemical_formula_sum            'C22 H42 N2 O16 V4'
_chemical_formula_weight         794.34
_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
_audit_update_record
;
2021-08-29 deposited with the CCDC.	2021-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                76.391(18)
_cell_angle_beta                 84.090(17)
_cell_angle_gamma                71.427(15)
_cell_formula_units_Z            2
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_cell_length_b                   12.114(5)
_cell_length_c                   16.617(6)
_cell_measurement_reflns_used    43719
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.096
_cell_measurement_theta_min      2.516
_cell_volume                     1584.0(10)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            43719
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.096
_diffrn_reflns_theta_max         25.096
_diffrn_reflns_theta_min         2.516
_exptl_absorpt_coefficient_mu    1.217
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.203
_exptl_crystal_size_min          0.060
_exptl_transmission_factor_max   0.928
_exptl_transmission_factor_min   0.755
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5636
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0323
_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^)+(0.0298P)^2^+1.7532P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0827
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4768
_reflns_number_total             5636
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02912f2.cif
_cod_data_source_block           3b
_cod_original_cell_volume        1583.9(11)
_cod_database_code               7708453
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.767
_shelx_estimated_absorpt_t_max   0.931
_shelx_res_checksum              96029