#------------------------------------------------------------------------------
#$Date: 2019-10-01 15:36:57 +0300 (Tue, 01 Oct 2019) $
#$Revision: 218973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/02/4000271.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4000271
loop_
_publ_author_name
'Li, Linyan'
'Jin, Xianglin'
'Li, Guobao'
'Wang, Yingxia'
'Liao, Fuhui'
'Yao, Guangqin'
'Lin, Jianhua'
_publ_section_title
;
 Novel Rare Earth Polyborates. 2. Syntheses and Structures
;
_journal_coden_ASTM              CMATEX
_journal_issue                   11
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2253
_journal_page_last               2260
_journal_paper_doi               10.1021/cm030004d
_journal_volume                  15
_journal_year                    2003
_chemical_formula_sum            'B9 H6 Nd O18'
_chemical_formula_weight         535.57
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.12(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.871(2)
_cell_length_b                   16.696(3)
_cell_length_c                   7.716(2)
_cell_measurement_reflns_used    2896
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.40
_cell_volume                     1271.6(5)
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean '100x100 micron'
_diffrn_measurement_device_type  'Rigaku RAXIS 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2896
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.40
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    4.131
_exptl_absorpt_correction_T_max  0.813
_exptl_absorpt_correction_T_min  0.480
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.799
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_ls_extinction_coef       0.0015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.846
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         2896
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.846
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0235
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0411P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0563
_refine_ls_wR_factor_ref         0.0579
_reflns_number_gt                2421
_reflns_number_total             2896
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Empirical' changed to 'empirical'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0411P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0411P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-01
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'H6 B9 Nd O18'
_cod_database_code               4000271
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.860801(15) 0.789639(10) 0.23849(2) 0.00685(7) Uani 1 d . . .
O1 O 0.9762(2) 0.98569(14) 0.6824(3) 0.0108(5) Uani 1 d . . .
O2 O 0.8304(2) 0.64166(14) 0.1529(3) 0.0153(5) Uani 1 d . . .
O3 O 0.8587(2) 0.86186(15) 0.7313(3) 0.0099(5) Uani 1 d . . .
O4 O 0.5977(2) 0.80353(14) 0.2533(3) 0.0090(5) Uani 1 d . . .
O5 O 0.7436(2) 0.79085(14) -0.0495(3) 0.0079(4) Uani 1 d . . .
O6 O 1.1122(2) 0.78427(14) 0.2493(3) 0.0094(5) Uani 1 d . . .
O7 O 0.9755(2) 0.78202(14) -0.0512(3) 0.0089(5) Uani 1 d . . .
O8 O 1.0014(2) 0.72162(14) 0.4701(3) 0.0083(5) Uani 1 d . . .
O9 O 1.0939(2) 0.86073(15) 0.6421(3) 0.0125(5) Uani 1 d . . .
O10 O 0.7171(2) 0.51627(14) 0.1243(3) 0.0132(5) Uani 1 d . . .
O11 O 0.85620(19) 0.71532(13) 0.7191(3) 0.0066(5) Uani 1 d . . .
O12 O 0.9137(2) 0.89641(13) 0.4423(3) 0.0100(5) Uani 1 d . . .
O13 O 0.8726(2) 0.92565(14) 0.1596(3) 0.0118(5) Uani 1 d . . .
O14 O 0.9638(2) 0.59627(14) 0.6095(3) 0.0107(5) Uani 1 d . . .
O15 O 0.7223(2) 0.60703(14) 0.6083(3) 0.0130(5) Uani 1 d . . .
O16 O 0.7132(2) 0.73739(15) 0.4714(3) 0.0102(5) Uani 1 d . . .
O17 O 0.8229(2) 0.48607(15) 0.5372(4) 0.0187(6) Uani 1 d . . .
O18 O 1.0865(3) 0.5845(2) 0.0967(4) 0.0374(8) Uani 1 d . . .
B1 B 0.9594(3) 0.8968(2) 0.6233(5) 0.0088(7) Uani 1 d . . .
B2 B 0.7107(4) 0.5971(2) 0.1393(5) 0.0106(7) Uani 1 d . . .
B3 B 0.6059(4) 0.4634(2) 0.1725(5) 0.0104(7) Uani 1 d . . .
B4 B 0.8605(3) 0.7923(2) 0.8293(5) 0.0084(7) Uani 1 d . . .
B5 B 1.1231(3) 0.7383(2) 0.3950(5) 0.0084(7) Uani 1 d . . .
B6 B 0.5917(3) 0.7523(2) 0.3920(5) 0.0083(7) Uani 1 d . . .
B7 B 0.9825(3) 0.6814(2) 0.6388(5) 0.0079(7) Uani 1 d . . .
B8 B 0.8379(4) 0.5644(2) 0.5858(5) 0.0108(7) Uani 1 d . . .
B9 B 0.7241(3) 0.6920(2) 0.6355(5) 0.0089(7) Uani 1 d . . .
