One-dimensional coordination polymers of whole row rare earth tris-pivalates
Tsymbarenko, Dmitry; Martynova, Irina; Grebenyuk, Dimitry; Shegolev, Vsevolod; Kuzmina, Natalia; Journal of Solid State Chemistry 258 (2018) 876–884; doi:10.1016/j.jssc.2017.12.024

data_1561305
_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 Ho1 O6'
_chemical_formula_sum            'C15 H27 Ho O6'
_chemical_formula_weight         468.3
_chemical_name_common            'holmium pivalate'
_chemical_name_systematic
' catena-tris(mu2-2,2-dimethylpropionato-O,O')yttrium(iii)'
_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_Int_Tables_number      176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   11.5243(2)
_cell_length_b                   11.5243(2)
_cell_length_c                   9.3699(3)
_cell_measurement_temperature    293
_cell_volume                     1077.69(4)
_diffrn_ambient_temperature      293
_diffrn_detector                 SC-70
_diffrn_detector_type            scintillator
_diffrn_measurement_device_type  'Rigaku SmartLab'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.541871
_diffrn_source                   '9 KW rotating anode'
_diffrn_source_target            Cu
_diffrn_source_type              'Cu K\a'
_exptl_absorpt_coefficient_mu    7.032
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.4432
_exptl_crystal_F_000             464
_pd_char_colour                  'pale yellow'
_pd_char_particle_morphology     powder
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        90.000
_pd_meas_2theta_range_min        5.000
_pd_meas_number_of_points        4251
_pd_meas_scan_method             cont
_pd_prep_temperature             293
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        90
_pd_proc_2theta_range_min        5
_pd_proc_ls_background_function  '12 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     'March & Dollase'
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0390
_pd_proc_ls_prof_wR_expected     0.0164
_pd_proc_ls_prof_wR_factor       0.0623
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              20
_pd_spec_size_equat              20
_pd_spec_size_thick              0.5
_refine_diff_density_max         0.57
_refine_diff_density_min         -1.17
_refine_ls_goodness_of_fit_all   3.79
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    9
_refine_ls_number_parameters     38
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.0526
_refine_ls_shift/su_mean         0.0067
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0429
_refine_ls_wR_factor_gt          0.0421
_cod_data_source_file            JSSC-2018-258-876.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' 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_cell_volume        1077.69(3)
_cod_original_formula_sum        'C15 H27 Ho1 O6'
_cod_database_code               1561305