Series of Organic‒Inorganic Hybrid Rare Earth Derivatives Based on [MnV13O38]7‒Polyoxoanion: Syntheses, Structures, and Magnetic and Electrochemical Properties
Liu, Ding; Lu, Ying; Tan, Hua-Qiao; Wang, Ting-Ting; Wang, En-Bo; Crystal Growth & Design 15 (2015) 103–; doi:10.1021/cg500955d

data_4512466
_publ_section_title
;
 Series of Organic--Inorganic Hybrid Rare Earth Derivatives Based on
 [MnV13O38]7--Polyoxoanion: Syntheses, Structures, and Magnetic and
 Electrochemical Properties
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              103
_journal_paper_doi               10.1021/cg500955d
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C9 H41 Mn N1.5 O56.5 Pr1.5 V13'
_chemical_formula_weight         2002.96
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.36(3)
_cell_angle_beta                 83.99(3)
_cell_angle_gamma                86.79(3)
_cell_formula_units_Z            4
_cell_length_a                   12.959(3)
_cell_length_b                   21.707(4)
_cell_length_c                   21.853(4)
_cell_measurement_reflns_used    19838
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.03
_cell_volume                     6094(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.01
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0783
_diffrn_reflns_av_sigmaI/netI    0.1036
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            43181
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.378
_exptl_absorpt_correction_T_max  0.667
_exptl_absorpt_correction_T_min  0.531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8 March, 1995'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3880
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         2.272
_refine_diff_density_min         -2.723
_refine_diff_density_rms         0.266
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.914
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1432
_refine_ls_number_reflns         19838
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.914
_refine_ls_R_factor_all          0.1345
_refine_ls_R_factor_gt           0.0893
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0010P)^2^+500.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1948
_refine_ls_wR_factor_ref         0.2204
_reflns_number_gt                12964
_reflns_number_total             19838
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500955d_si_007.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 4512461--4512466.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C9 H41 Mn N1.50 O56.50 Pr1.50 V13'
_cod_database_code               4512466