Rich Coordination of Nd3+ in Mg2Nd13(BO3)8(SiO4)4(OH)3, Derived from High-Pressure/High-Temperature Conditions
Shijun Wu; Philip Kegler; Shuao Wang; Astrid Holzheid; Wulf Depmeier; Thomas Malcherek; Evgeny V. Alekseev; Thomas E. Albrecht-Schmitt; Inorganic Chemistry 51 (2012) 3941–3943; doi:10.1021/ic3002493

data_4328859
_publ_section_title
;
 Rich Coordination of Nd3+ in Mg2Nd13(BO3)8(SiO4)4(OH)3, Derived from
 High-Pressure/High-Temperature Conditions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3941
_journal_page_last               3943
_journal_paper_doi               10.1021/ic3002493
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         Mg2Nd13(BO3)8(SiO4)4(OH)3
_chemical_formula_sum            'B8 Mg2 Nd13 O43 Si4'
_chemical_formula_weight         2810.58
_chemical_name_common            'Magnesium Neodimium Boron Silicate'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.120(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.1691(9)
_cell_length_b                   15.8763(10)
_cell_length_c                   11.7800(9)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.21
_cell_volume                     1647.4(2)
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0566
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            58303
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    20.410
_exptl_absorpt_correction_T_max  0.2347
_exptl_absorpt_correction_T_min  0.1057
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    5.666
_exptl_crystal_description       block
_exptl_crystal_F_000             2488
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.818
_refine_diff_density_min         -2.783
_refine_diff_density_rms         0.246
_refine_ls_extinction_coef       0.000704(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         5186
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0202
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0135P)^2^+6.0184P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0392
_refine_ls_wR_factor_ref         0.0413
_reflns_number_gt                4374
_reflns_number_total             5186
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3002493_si_002.cif
_cod_data_source_block           sad
_cod_database_code               4328859