#------------------------------------------------------------------------------
#$Date: 2019-10-01 15:36:57 +0300 (Tue, 01 Oct 2019) $
#$Revision: 218973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/02/4000273.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_4000273
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            'B8 H5 O16 Pr'
_chemical_formula_weight         488.42
_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                 89.79(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.860(2)
_cell_length_b                   14.131(3)
_cell_length_c                   7.940(2)
_cell_measurement_reflns_used    2454
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.52
_cell_volume                     1106.3(4)
_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    0.0539
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2454
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    4.511
_exptl_absorpt_correction_T_max  0.637
_exptl_absorpt_correction_T_min  0.269
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.93
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             926
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         2454
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0699P)²+0.2688P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1134
_reflns_number_gt                2062
_reflns_number_total             2454
_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^)+(0.0699P)^2^+0.2688P] 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^)+(0.0699P)^2^+0.2688P] 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        'H5 B8 O16 Pr'
_cod_database_code               4000273
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
Pr1A Pr 0.88737(4) 0.32271(11) 0.16016(6) 0.0210(2) Uani 0.930(5) d P . .
Pr1B Pr 0.8914(6) 0.2859(12) 0.1438(9) 0.0210(2) Uani 0.070(5) d P . .
O1 O 0.6287(4) 0.3024(3) 0.1466(5) 0.0207(8) Uani 1 d . . .
O2 O 1.1433(4) 0.2862(3) 0.1465(4) 0.0216(8) Uani 1 d . . .
O3 O 0.3858(3) 0.2796(3) 0.1781(4) 0.0196(8) Uani 1 d . . .
O4 O 0.7407(4) 0.2499(3) -0.0847(4) 0.0203(8) Uani 1 d . . .
O5 O 0.7718(4) 0.3000(3) 0.4454(5) 0.0204(8) Uani 1 d . . .
O6 O 1.2588(4) 0.4062(3) 0.2989(5) 0.0249(8) Uani 1 d . . .
O7 O 1.0310(4) 0.2238(3) -0.0775(4) 0.0220(8) Uani 1 d . . .
O8 O 0.4959(4) 0.4209(3) 0.2691(5) 0.0243(8) Uani 1 d . . .
O9 O 1.3656(4) 0.5561(3) 0.3017(6) 0.0376(11) Uani 1 d . . .
O10 O 1.0057(4) 0.2882(3) 0.4437(4) 0.0216(8) Uani 1 d . . .
O11 O 0.9941(4) 0.4653(3) 0.2817(5) 0.0328(10) Uani 1 d . . .
O12 O 0.9408(5) 0.4256(3) -0.0645(5) 0.0298(9) Uani 1 d . . .
O13 O 0.8933(4) 0.3907(3) 0.6429(5) 0.0260(9) Uani 1 d . . .
O14 O 0.8617(4) 0.1333(3) 0.2152(6) 0.0342(10) Uani 1 d . . .
O15 O 0.8745(4) 0.6126(4) 0.2588(6) 0.0368(10) Uani 1 d . . .
O16 O 0.7323(5) 0.4839(4) 0.1900(7) 0.0478(13) Uani 1 d . . .
B1 B 1.1517(6) 0.2347(4) 0.0015(7) 0.0179(11) Uani 1 d . . .
B2 B 0.5134(6) 0.3206(5) 0.2588(8) 0.0224(13) Uani 1 d . . .
B3 B 1.2563(6) 0.3077(5) 0.2622(8) 0.0197(13) Uani 1 d . . .
B4 B 1.3710(6) 0.4610(5) 0.2933(8) 0.0250(13) Uani 1 d . . .
B5 B 0.7522(7) 0.5747(6) 0.2460(9) 0.0335(16) Uani 1 d . . .
B6 B 0.8913(6) 0.3050(5) 0.5600(7) 0.0192(12) Uani 1 d . . .
B7 B 1.1212(6) 0.2470(5) 0.4993(8) 0.0208(12) Uani 1 d . . .
B8 B 1.0078(7) 0.5665(5) 0.2462(8) 0.0298(15) Uani 1 d . . .
