A new chain-like polyoxometallate based on B-Anderson-type building blocks and rare earth metal ion linkers
Da-Peng Zhou; Dong Yang; Acta Crystallographica Section E 63 (2007) i113–i115; doi:10.1107/S1600536807007787

data_2213391
_publ_section_title
;
 A new chain-like polyoxometallate based on B-Anderson-type building
 blocks and rare earth metal ion linkers
;
_journal_coeditor_code           HK2201
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i113
_journal_page_last               i115
_journal_paper_doi               10.1107/S1600536807007787
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Nd Cr Mo6 O18 (O H)6 (H2 O)7], 4H2 O'
_chemical_formula_moiety         'Cr H14 Mo6 Nd O31 , 4H2 O'
_chemical_formula_sum            'Cr H22 Mo6 Nd O35'
_chemical_formula_weight         1354.06
_chemical_name_systematic
;
catena-poly[[[hexa-\m~2~-hydroxido-hexa-\m~3~-oxido-decaoxido-
chromium(III)hexamolybdenum(IV)]-\m~2~-oxido-[heptaaquaneodymium(III)]-
\m~2~-oxido] tetrahydrate]
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8655(10)
_cell_length_b                   10.9961(9)
_cell_length_c                   22.5449(18)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.5
_cell_volume                     2941.5(4)
_computing_cell_refinement       PROCESS
_computing_data_collection       'PROCESS (Higashi, 1996)'
_computing_data_reduction        PROCESS
_computing_molecular_graphics
'TEXSAN (Molecular Structure Corporation, 1989)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS IV'
_diffrn_measurement_method       'Osillation frames'
_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  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0178
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20142
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.682
_exptl_absorpt_correction_T_max  0.5812
_exptl_absorpt_correction_T_min  0.5213
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    3.058
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2552
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.276
_refine_diff_density_min         -0.848
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.531(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         5150
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0295P)^2^+11.7153P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0583
_refine_ls_wR_factor_ref         0.0588
_reflns_number_gt                5000
_reflns_number_total             5150
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2201.cif
_cod_data_source_block           I
_cod_database_code               2213391
_cod_database_fobs_code          2213391