#------------------------------------------------------------------------------
#$Date: 2021-03-26 11:30:36 +0100 (vie 26 de mar de 2021) $
#$Revision: 263368 $
#$URL: svn://www.crystallography.net/cod/cif/1/56/13/1561306.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_1561306
loop_
_publ_author_name
'Tsymbarenko, Dmitry'
'Martynova, Irina'
'Grebenyuk, Dimitry'
'Shegolev, Vsevolod'
'Kuzmina, Natalia'
_publ_section_title
;
 One-dimensional coordination polymers of whole row rare earth
 tris-pivalates
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              876
_journal_page_last               884
_journal_paper_doi               10.1016/j.jssc.2017.12.024
_journal_volume                  258
_journal_year                    2018
_chemical_formula_moiety         'C15 H27 O6 Yb'
_chemical_formula_sum            'C15 H27 O6 Yb'
_chemical_formula_weight         476.41
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   10.7179(19)
_cell_length_b                   10.7179(19)
_cell_length_c                   9.5131(17)
_cell_measurement_reflns_used    1799
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      31.908
_cell_measurement_theta_min      2.194
_cell_volume                     946.4(3)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL ver. 5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXTL ver. 5.1 (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXTL ver. 5.1 (Sheldrick, 1998)'
_computing_structure_solution    'SHELXTL ver. 5.1 (Sheldrick, 1998)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD Area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0554
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5576
_diffrn_reflns_theta_full        27.97
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    4.963
_exptl_absorpt_correction_T_max  0.1379
_exptl_absorpt_correction_T_min  0.0772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998a)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             470
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.45
_refine_diff_density_max         1.389
_refine_diff_density_min         -1.315
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.209
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         808
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.209
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0138P)²+5.5507P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0756
_reflns_number_gt                584
_reflns_number_total             808
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2018-258-876.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Hexagonal' was changed to
'hexagonal' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_Hall     -P6c
_cod_original_sg_symbol_H-M      P63/m
_cod_database_code               1561306
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 1.0000 0.0000 0.5000 0.01465(16) Uani 1 6 d S . .
O1 O 1.0533(5) 0.1878(5) 0.3669(4) 0.0247(9) Uani 1 1 d . . .
C1 C 1.0282(9) 0.2284(8) 0.2500 0.0162(16) Uani 1 2 d S . .
C2 C 0.9731(10) 0.3330(9) 0.2500 0.0217(18) Uani 1 2 d S . .
C3 C 1.1049(11) 0.4853(10) 0.2500 0.037(2) Uani 1 2 d S . .
H3A H 1.1622 0.4989 0.1652 0.055 Uiso 0.50 1 calc PR . .
H3B H 1.1637 0.4980 0.3334 0.055 Uiso 0.50 1 calc PR . .
H3C H 1.0728 0.5564 0.2500 0.055 Uiso 1 2 calc SR . .
C4 C 0.8825(9) 0.3111(9) 0.3828(8) 0.047(2) Uani 1 1 d . . .
H4A H 0.8010 0.2122 0.3847 0.071 Uiso 1 1 calc R . .
H4B H 0.8464 0.3789 0.3820 0.071 Uiso 1 1 calc R . .
H4C H 0.9424 0.3281 0.4664 0.071 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Yb1 0.0181(2) 0.0181(2) 0.0078(2) 0.000 0.000 0.00905(10)
O1 0.035(2) 0.025(2) 0.0132(18) 0.0007(18) -0.0015(19) 0.015(2)
C1 0.023(4) 0.013(4) 0.014(4) 0.000 0.000 0.010(3)
C2 0.028(5) 0.020(4) 0.019(4) 0.000 0.000 0.014(4)
C3 0.037(6) 0.022(5) 0.048(6) 0.000 0.000 0.013(5)
C4 0.061(5) 0.052(5) 0.049(5) 0.009(4) 0.024(4) 0.042(5)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Yb1 O1 180.0(2) 8_666 2_645
O1 Yb1 O1 90.14(15) 8_666 9_546
O1 Yb1 O1 89.86(15) 2_645 9_546
O1 Yb1 O1 89.86(15) 8_666 3_765
O1 Yb1 O1 90.14(15) 2_645 3_765
O1 Yb1 O1 180.0 9_546 3_765
O1 Yb1 O1 90.14(15) 8_666 7_756
O1 Yb1 O1 89.86(15) 2_645 7_756
O1 Yb1 O1 90.14(15) 9_546 7_756
O1 Yb1 O1 89.86(15) 3_765 7_756
O1 Yb1 O1 89.86(15) 8_666 .
O1 Yb1 O1 90.14(15) 2_645 .
O1 Yb1 O1 89.86(15) 9_546 .
O1 Yb1 O1 90.14(15) 3_765 .
O1 Yb1 O1 180.0 7_756 .
C1 O1 Yb1 144.5(5) . .
O1 C1 O1 122.1(7) 10_556 .
O1 C1 C2 118.9(4) 10_556 .
O1 C1 C2 118.9(4) . .
C1 C2 C3 107.3(8) . .
C1 C2 C4 109.8(5) . 10_556
C3 C2 C4 109.7(5) . 10_556
C1 C2 C4 109.8(5) . .
C3 C2 C4 109.7(5) . .
C4 C2 C4 110.5(8) 10_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Yb1 O1 2.198(4) 8_666
Yb1 O1 2.198(4) 2_645
Yb1 O1 2.198(4) 9_546
Yb1 O1 2.198(4) 3_765
Yb1 O1 2.198(4) 7_756
Yb1 O1 2.198(4) .
O1 C1 1.271(5) .
C1 O1 1.271(5) 10_556
C1 C2 1.506(11) .
C2 C3 1.534(13) .
C2 C4 1.538(8) 10_556
C2 C4 1.538(8) .
