Neodymium(III) molybdenum(VI) borate, NdBO~2~MoO~4~
Held, Peter; van der Wolf, Benjamin; Bohatý, Ladislav; Becker, Petra; Acta Crystallographica Section E 67 (2011) i36–; doi:10.1107/S1600536811017806

data_2230307
_publ_section_title
;
 Neodymium(III) molybdenum(VI) borate, NdBO~2~MoO~4~
;
_journal_coeditor_code           FI2107
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i36
_journal_paper_doi               10.1107/S1600536811017806
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'Nd Mo B O6'
_chemical_formula_moiety         'B Mo Nd O6'
_chemical_formula_sum            'B Mo Nd O6'
_chemical_formula_weight         346.99
_chemical_name_common            'Neodymium molybdenum borate'
_chemical_name_systematic
;
Neodymium(III) molybdenum(VI) borate
;
_space_group_IT_number           14
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_symmetry_space_group_name_Hall  '-P 2ybc'
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 116.897(14)
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_cell_measurement_theta_max      21.20
_cell_measurement_theta_min      12.07
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_computing_cell_refinement       'MACH3 (Enraf--Nonius, 1993)'
_computing_data_collection       'MACH3 (Enraf--Nonius, 1993)'
_computing_data_reduction        'MOLEN (Fair, 1990)'
_computing_molecular_graphics    'ATOMS (Dowty, 2002)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      292(2)
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_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD4/MACH3'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_theta_max         30.40
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        2.1
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_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    14.301
_exptl_absorpt_correction_T_max  0.9983
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_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(MolEN; Fair, 1990)
;
_exptl_crystal_colour            'light violet'
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.224
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1344
_refine_ls_number_restraints     0
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0304P)^2^+1.8082P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0627
_reflns_number_gt                1268
_reflns_number_total             1344
_reflns_threshold_expression     I>2\s(I)
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_cod_original_sg_symbol_H-M      'P 21/c'
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_cod_database_fobs_code          2230307