#------------------------------------------------------------------------------
#$Date: 2019-11-23 08:24:05 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232548 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/78/4347866.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_4347866
loop_
_publ_author_name
'Görne, Arno L'
'George, Janine'
'van Leusen, Jan'
'Dück, Gerald'
'Jacobs, Philipp'
'Chogondahalli Muniraju, Naveen Kumar'
'Dronskowski, Richard'
_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 (N H)3'
_chemical_formula_moiety         'Yb C N3 H3'
_chemical_formula_structural     'Yb C (N H)3'
_chemical_formula_sum            'C H3 N3 Yb'
_chemical_formula_weight         230.1
_chemical_name_common            Ytterbium(II)guanidinate
_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                   5.25963(15)
_cell_length_b                   5.25963(15)
_cell_length_c                   6.67042(19)
_cell_measurement_reflns_used    95
_cell_measurement_temperature    293
_cell_measurement_theta_max      130
_cell_measurement_theta_min      10
_cell_volume                     159.806(8)
_diffrn_ambient_temperature      293
_diffrn_detector_type            PSD
_diffrn_measurement_device_type  'STOE STADI P'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a1'
_diffrn_radiation_wavelength     1.5406
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Cu
_diffrn_source_type              'STOE STADI P'
_exptl_absorpt_coefficient_mu    52.64
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    4.7803
_exptl_crystal_F_000             194
_pd_char_colour                  red_violet
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.015
_pd_meas_2theta_range_max        130.005
_pd_meas_2theta_range_min        10.005
_pd_meas_number_of_points        8001
_pd_meas_scan_method             step
_pd_prep_temperature             323
_pd_proc_2theta_range_inc        0.015
_pd_proc_2theta_range_max        125.985
_pd_proc_2theta_range_min        10.005
_pd_proc_ls_background_function
'Manual background combined with 5 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0181
_pd_proc_ls_prof_wR_expected     0.0031
_pd_proc_ls_prof_wR_factor       0.0239
_pd_spec_shape                   cylinder
_pd_spec_size_axial              10
_pd_spec_size_equat              1.5
_pd_spec_size_thick              1.5
_refine_ls_goodness_of_fit_all   7.64
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    0
_refine_ls_number_parameters     21
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.0263
_refine_ls_shift/su_mean         0.0043
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0960
_refine_ls_wR_factor_gt          0.0960
_cod_data_source_file            ic6b00736_si_003.cif
_cod_data_source_block           I
_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
/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        159.807(8)
_cod_original_formula_sum        'C1 H3 N3 Yb1'
_cod_database_code               4347866
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -x,-y,z+1/2
5 y,-x+y,z+1/2
6 x-y,x,z+1/2
7 -x,-y,-z
8 y,-x+y,-z
9 x-y,x,-z
10 x,y,-z+1/2
11 -y,x-y,-z+1/2
12 -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_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
Yb1 Yb 0 0 0 Uani 0.0063(4) 2 1 d
C1 C 0.333333 0.666667 0.25 Uiso 0.011(5) 2 1 d
N1 N 0.3174(4) 0.398(1) 0.25 Uiso 0.002(3) 6 1 d
H1 H 0.5294 0.4391 0.25 Uiso 0.02 6 1 d
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Yb1 Yb 0.0085(4) 0.0085(4) 0.0018(6) 0.0043(2) 0 0
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0191 0.0096 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0329 0.0188 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Yb -7.2293 4.5293 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C1 N1 H1 106.4
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Yb1 N1 2.541(3)
N1 H1 1.024
C1 N1 1.373(5)
loop_
_pd_proc_info_excluded_regions
'from 126 to 150.000'
