#------------------------------------------------------------------------------
#$Date: 2017-05-05 00:32:36 +0300 (Fri, 05 May 2017) $
#$Revision: 196111 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/56/4345633.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_4345633
loop_
_publ_author_name
'Lucaccini, Eva'
'Baldoví, José J'
'Chelazzi, Laura'
'Barra, Anne-Laure'
'Grepioni, Fabrizia'
'Costes, Jean-Pierre'
'Sorace, Lorenzo'
_publ_section_title
;
 Electronic Structure and Magnetic Anisotropy in Lanthanoid Single-Ion
 Magnets with C3 Symmetry: The Ln(trenovan) Series.
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4729
_journal_page_last               4739
_journal_paper_doi               10.1021/acs.inorgchem.7b00413
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C30 H33 N4 O6 Tm1'
_chemical_formula_sum            'C30 H33 N4 O6 Tm'
_chemical_formula_weight         714.52
_chemical_name_common            Tmtrenovan
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   14.0011(1)
_cell_length_b                   14.0011(1)
_cell_length_c                   8.3472(2)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    295
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1.5
_cell_volume                     1417.08(4)
_computing_cell_refinement       'TOPAS (Coelho ,2007)'
_computing_data_collection       'Highscore plus'
_computing_structure_refinement  'TOPAS (Coelho ,2007)'
_computing_structure_solution    'EXPO2013 (Altomare, 2013)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  char
_diffrn_radiation_monochromator  'Ge filtered'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54175
_exptl_absorpt_coefficient_mu    6.285
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             716.0
_pd_proc_2theta_range_max        60
_pd_proc_2theta_range_min        4
_pd_proc_info_excluded_regions   no
_pd_proc_ls_background_function  Chebyschev
_pd_proc_ls_pref_orient_corr
;
Spherical Harmonics
;
_pd_proc_ls_prof_R_factor        0.079
_pd_proc_ls_prof_wR_expected     0.041
_pd_proc_ls_prof_wR_factor       0.097
_pd_spec_mounting
;
0.5 mm borosilicate glass capillary
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   1.95
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_structure_factor_coef Fsqd
_cod_data_source_file            ic7b00413_si_003.cif
_cod_data_source_block           trenovanTm
_cod_depositor_comments
'Adding full bibliography for 4345633--4345634.cif.'
_cod_original_cell_volume        1417.094(1)
_cod_original_sg_symbol_H-M      P-3
_cod_original_formula_sum        'C30 H33 N4 O6 Tm1'
_cod_database_code               4345633
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x+y, -x, z'
'-y, x-y, z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Tm1 Tm 2 0.33333 0.66667 0.8870(1) 1 3.524(1)
N1 N 2 0.3333 0.6667 1.1930(1) 1 3.343(1)
C1 C 6 0.8176(1) 0.9614(1) 0.7131(1) 1 3.343(1)
O1 O 6 0.5629(2) 0.9322(2) 0.5331(2) 1 3.343(1)
C2 C 6 0.7771(1) 0.8962(1) 0.8430(2) 1 3.343(1)
C3 C 6 0.6392(1) 0.9226(1) 0.6341(1) 1 3.343(1)
C4 C 6 0.6610(3) 0.8345(1) 0.8658(2) 1 3.343(1)
C5 C 6 0.7520(1) 0.9743(2) 0.5992(1) 1 3.343(1)
C6 C 6 0.5897(1) 0.8444(1) 0.75612(1) 1 3.343(1)
N2 N 6 0.5004(2) 0.6840(1) 1.01271(2) 1 3.343(1)
C7 C 6 0.4808(1) 0.6158(1) 1.1679(1) 1 3.343(1)
C8 C 6 0.6107(1) 0.7568(1) 1.0015(1) 1 3.343(1)
C9 C 6 0.4123(1) 0.6460(1) 1.2799(1) 1 3.343(1)
O2 O 6 0.4793(2) 0.7842(1) 0.7639(2) 1 3.343(1)
C10 C 6 0.6107(1) 1.0103(1) 0.3964(1) 1 3.343(1)
H1 H 6 0.7846(1) 1.0250(1) 0.5059(2) 1 4.012(1)
H2 H 6 0.8991(1) 1.0028(1) 0.6975(1) 1 4.012(1)
H3 H 6 0.8279(1) 0.8913(2) 0.9221(1) 1 4.012(1)
H4 H 6 0.5526(1) 0.6352(1) 1.2191(1) 1 4.012(1)
H5 H 6 0.4394(2) 0.5354(1) 1.1432(2) 1 4.012(1)
H6 H 6 0.4008(2) 0.5840(1) 1.3563(1) 1 4.012(1)
H7 H 6 0.4636(1) 0.7139(1) 1.3408(2) 1 4.012(1)
H8 H 6 0.6526(1) 0.9867(2) 0.3258(1) 1 4.012(1)
H9 H 6 0.5502(1) 1.0106819 0.3339(1) 1 4.012(1)
H10 H 6 0.6614(1) 1.0860(1) 0.4380(2) 1 4.012(1)
H11 H 6 0.6599(1) 0.7578(1) 1.0887(1) 1 4.012(1)
