Step-by-step assembly of 4d‒4f‒3d complex based on heptamolybdate anion
Wu, Shuting; Deng, Binbin; Jiang, Xiuling; Li, Ronghua; Guo, Jiangbin; Lai, Fulong; Huang, Xihe; Huang, Changcang; Journal of Solid State Chemistry 196 (2012) 451–457; doi:10.1016/j.jssc.2012.06.049

data_1562905
_publ_section_title
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 Step-by-step assembly of 4d--4f--3d complex based on heptamolybdate anion
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_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              451
_journal_page_last               457
_journal_paper_doi               10.1016/j.jssc.2012.06.049
_journal_volume                  196
_journal_year                    2012
_chemical_formula_sum            'H0 Mo29 N11 O123 Pr4.7'
_chemical_formula_weight         5566.53
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                100.071(3)
_cell_angle_beta                 92.155(2)
_cell_angle_gamma                113.415(3)
_cell_formula_units_Z            2
_cell_length_a                   17.037(5)
_cell_length_b                   18.917(5)
_cell_length_c                   24.342(6)
_cell_measurement_reflns_used    18413
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.4758
_cell_measurement_theta_min      3.1108
_cell_volume                     7038(3)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0627
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            44278
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    4.283
_exptl_absorpt_correction_T_max  0.3598
_exptl_absorpt_correction_T_min  0.2233
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5148
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_refine_diff_density_max         2.363
_refine_diff_density_min         -3.059
_refine_diff_density_rms         0.223
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1546
_refine_ls_number_reflns         23514
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.465
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0857P)^2^+9.8799P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1438
_refine_ls_wR_factor_ref         0.1479
_reflns_number_gt                20548
_reflns_number_total             23514
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2012-196-451.cif
_cod_data_source_block           1-pr5
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1562905