Ammonothermal Synthesis, Crystal Structure, and Properties of the Ytterbium(II) and Ytterbium(III) Amides and the First Two Rare-Earth-Metal Guanidinates, YbC(NH)3 and Yb(CN3H4)3.
Görne, Arno L; George, Janine; van Leusen, Jan; Dück, Gerald; Jacobs, Philipp; Chogondahalli Muniraju, Naveen Kumar; Dronskowski, Richard; Inorganic chemistry 55 (2016) 6161–6168; doi:10.1021/acs.inorgchem.6b00736

data_4347865
_publ_section_title
;
 Ammonothermal Synthesis, Crystal Structure, and Properties of the
 Ytterbium(II) and Ytterbium(III) Amides and the First Two
 Rare-Earth-Metal Guanidinates, YbC(NH)3 and Yb(CN3H4)3.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6161
_journal_page_last               6168
_journal_paper_doi               10.1021/acs.inorgchem.6b00736
_journal_volume                  55
_journal_year                    2016
_chemical_formula_iupac          'Yb (C N3 H4)3'
_chemical_formula_moiety         'Yb C3 N9 H12'
_chemical_formula_structural     'Yb (C N3 H4)3'
_chemical_formula_sum            'C3 H12 N9 Yb'
_chemical_formula_weight         347.23
_chemical_name_common            Ytterbium(III)guanidinate
_space_group_IT_number           201
_space_group_name_Hall           '-P 2ab 2bc 3'
_space_group_name_H-M_alt        'P n -3 :2'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ab 2bc 3'
_symmetry_space_group_name_H-M   'P n -3 :2'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   13.58159(5)
_cell_length_b                   13.58159(5)
_cell_length_c                   13.58159(5)
_cell_measurement_reflns_used    146
_cell_measurement_temperature    300
_cell_measurement_theta_max      150
_cell_measurement_theta_min      20
_cell_volume                     2505.254(16)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  POWGEN
_diffrn_radiation_type           'TOF Neutron Diffraction'
_diffrn_radiation_wavelength     2.665
_diffrn_source                   'spallation source'
_diffrn_source_target            Hg
_diffrn_source_type              'POWGEN, SNS'
_pd_char_colour                  colorless
_pd_instr_dist_spec/detc         250-450
_pd_instr_dist_src/spec          6000
_pd_instr_location               ' ORNL'
_pd_meas_2theta_fixed            90.0000
_pd_meas_2theta_range_inc        69.601280
_pd_meas_2theta_range_max        205294.07812
_pd_meas_2theta_range_min        26209.95508
_pd_meas_number_of_points        2575
_pd_meas_scan_method             tof
_pd_prep_pressure                3310
_pd_prep_temperature             343
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        2.6468
_pd_proc_ls_prof_wR_expected     34.1793
_pd_proc_ls_prof_wR_factor       1.6672
_pd_spec_mounting                ' ?'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              50
_pd_spec_size_equat              3
_pd_spec_size_thick              3
_refine_ls_goodness_of_fit_all   1.64
_refine_ls_number_parameters     59
_refine_ls_number_reflns         431
_refine_ls_number_restraints     4
_refine_ls_R_I_factor            6.1821
_cod_data_source_file            ic6b00736_si_005.cif
_cod_data_source_block           Yb(CN3H4)3_300K
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Cubic' was changed to
'cubic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2505.252(15)
_cod_original_sg_symbol_H-M      'P n -3'
_cod_database_code               4347865
_pd_proc_ls_prof_cr_factor       39.6043
_pd_proc_ls_prof_cwr_factor      15.1848
_pd_proc_ls_prof_cwr_expected    311.3059
_pd_proc_ls_prof_chi2            0.0024
_pd_proc_ls_prof_echi2           0.0025