#------------------------------------------------------------------------------
#$Date: 2019-10-01 15:36:57 +0300 (Tue, 01 Oct 2019) $
#$Revision: 218973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/02/4000270.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_4000270
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            'B5 Ce H7 N O15'
_chemical_formula_weight         455.22
_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                 90.24(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.4650(10)
_cell_length_b                   15.571(3)
_cell_length_c                   10.656(2)
_cell_measurement_reflns_used    4182
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.62
_cell_volume                     1072.7(3)
_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  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            4182
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.62
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    4.205
_exptl_absorpt_correction_T_max  0.714
_exptl_absorpt_correction_T_min  0.379
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.820
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_ls_extinction_coef       0.0019(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   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         2295
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0557
_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)+(0.0217P)²+42.3557P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1310
_reflns_number_gt                2011
_reflns_number_total             2295
_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^)+(0.0217P)^2^+42.3557P] 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^)+(0.0217P)^2^+42.3557P] 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        'H7 B5 Ce N O15'
_cod_database_code               4000270
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
Ce1 Ce 0.15053(9) 0.79901(3) 0.35004(6) 0.0152(2) Uani 1 d . . .
O1 O-1 0.4441(10) 0.7020(4) 0.2516(6) 0.0130(13) Uani 1 d . . .
O2 O-1 -0.1341(9) 0.7999(4) 0.5272(6) 0.0119(13) Uani 1 d . . .
O3 O-1 0.0519(10) 0.7176(4) 0.1432(6) 0.0157(14) Uani 1 d . . .
O4 O-1 0.5319(10) 0.7866(4) 0.4211(6) 0.0142(14) Uani 1 d . . .
O5 O-1 -0.0603(10) 0.9318(4) 0.6390(6) 0.0140(13) Uani 1 d . . .
O6 O-1 0.2787(10) 0.9495(4) 0.4032(7) 0.0168(14) Uani 1 d . . .
O7 O-1 0.6166(10) 0.9132(4) 0.5316(6) 0.0155(14) Uani 1 d . . .
O8 O-1 0.2030(9) 0.8270(4) 0.5923(6) 0.0141(13) Uani 1 d . . .
O9 O-1 -0.1990(10) 0.7339(4) 0.2891(7) 0.0177(14) Uani 1 d . . .
O10 O 0.3422(15) 0.8681(5) 0.1686(9) 0.038(2) Uani 1 d . . .
O11 O -0.0944(13) 0.9155(5) 0.2649(9) 0.035(2) Uani 1 d . . .
O12 O 0.1571(15) 0.6576(5) 0.4640(10) 0.044(2) Uani 1 d . . .
O13A O 0.277(4) 0.5330(14) 0.498(2) 0.052(5) Uani 0.50 d P . .
O13B O 0.295(4) 0.5320(14) 0.421(2) 0.052(5) Uani 0.50 d P . .
O14A O 0.097(4) 0.5614(19) 0.338(3) 0.055(5) Uani 0.50 d P . .
O14B O -0.018(4) 0.5521(18) 0.356(3) 0.055(5) Uani 0.50 d P . .
O15 O 0.631(3) 0.6334(11) 0.4261(18) 0.124(7) Uani 1 d . . .
N1 N 0.158(2) 0.5820(7) 0.4242(13) 0.048(3) Uani 1 d . . .
B1 B -0.1498(17) 0.7046(7) 0.1706(10) 0.016(2) Uani 1 d . . .
B2 B -0.3546(15) 0.8201(7) 0.5283(9) 0.0110(19) Uani 1 d . . .
B3 B 0.2405(18) 1.0371(7) 0.4088(10) 0.016(2) Uani 1 d . . .
B4 B -0.0175(15) 0.8387(6) 0.6319(10) 0.0113(19) Uani 1 d . . .
B5 B 0.598(2) 0.7318(9) 0.3274(11) 0.026(3) Uani 1 d . . .
