#------------------------------------------------------------------------------
#$Date: 2020-05-12 01:45:42 +0300 (Tue, 12 May 2020) $
#$Revision: 251954 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/49/4134947.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_4134947
loop_
_publ_author_name
'Kim, Sangmin'
'Zhong, Hongyu'
'Park, Yoonsu'
'Loose, Florian'
'Chirik, Paul J.'
_publ_section_title
;
 Catalytic Hydrogenation of a Manganese(V) Nitride to Ammonia.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c03346
_journal_year                    2020
_chemical_formula_sum            'C38 H48 N2 Rh2'
_chemical_formula_weight         738.60
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-02-01 # Formatted by publCIF

;
_cell_angle_alpha                99.4500(10)
_cell_angle_beta                 109.7300(10)
_cell_angle_gamma                90.8740(10)
_cell_formula_units_Z            1
_cell_length_a                   8.6741(2)
_cell_length_b                   9.5339(2)
_cell_length_c                   10.0675(2)
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.63
_cell_measurement_theta_min      4.72
_cell_volume                     770.81(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0166
_diffrn_reflns_av_unetI/netI     0.0144
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11027
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        66.620
_diffrn_reflns_theta_max         66.620
_diffrn_reflns_theta_min         4.716
_diffrn_source                   'I\mS microfocus source'
_exptl_absorpt_coefficient_mu    8.873
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS BRUKER AXS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_description       plate
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.179
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.089
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         2663
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0188
_refine_ls_R_factor_gt           0.0186
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0294P)²+0.7759P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0502
_refine_ls_wR_factor_ref         0.0505
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2632
_reflns_number_total             2663
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c03346_si_002.cif
_cod_data_source_block           SMK20
_cod_database_code               4134947
_publcif_datablock.id            {b77a3de1-37dd-4045-9983-3b1aa2a07bfc}
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
_publcif_funding_html
;
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3592(3) 0.3408(2) 0.8173(2) 0.0232(5) Uani 1 1 d . . . . .
C2 C 0.5111(3) 0.2956(2) 0.9056(2) 0.0204(4) Uani 1 1 d . . . . .
C3 C 0.6406(3) 0.3582(2) 0.8766(2) 0.0208(4) Uani 1 1 d . . . . .
C4 C 0.5726(3) 0.4474(2) 0.7722(2) 0.0237(5) Uani 1 1 d . . . . .
C5 C 0.3989(3) 0.4406(2) 0.7392(2) 0.0259(5) Uani 1 1 d . . . . .
C6 C 0.1946(3) 0.3073(3) 0.8281(3) 0.0366(6) Uani 1 1 d . . . . .
H6A H 0.196394 0.345463 0.925205 0.055 Uiso 1 1 calc R U . . .
H6B H 0.169980 0.203707 0.807696 0.055 Uiso 1 1 calc R U . . .
H6C H 0.109860 0.350849 0.758521 0.055 Uiso 1 1 calc R U . . .
C7 C 0.5242(3) 0.2036(3) 1.0146(2) 0.0289(5) Uani 1 1 d . . . . .
H7A H 0.628146 0.158017 1.034905 0.043 Uiso 1 1 calc R U . . .
H7B H 0.432390 0.130167 0.977587 0.043 Uiso 1 1 calc R U . . .
H7C H 0.520702 0.262196 1.102999 0.043 Uiso 1 1 calc R U . . .
C8 C 0.8206(3) 0.3438(3) 0.9511(3) 0.0296(5) Uani 1 1 d . . . . .
H8A H 0.852560 0.388531 1.052357 0.044 Uiso 1 1 calc R U . . .
H8B H 0.885143 0.390913 0.905443 0.044 Uiso 1 1 calc R U . . .
H8C H 0.841332 0.242534 0.944084 0.044 Uiso 1 1 calc R U . . .
C9 C 0.6711(4) 0.5412(3) 0.7199(3) 0.0366(6) Uani 1 1 d . . . . .
H9A H 0.601516 0.564725 0.628337 0.055 Uiso 1 1 calc R U . . .
H9B H 0.764015 0.491050 0.706368 0.055 Uiso 1 1 calc R U . . .
H9C H 0.712244 0.629071 0.790602 0.055 Uiso 1 1 calc R U . . .
C10 C 0.2801(4) 0.5282(3) 0.6472(3) 0.0395(7) Uani 1 1 d . . . . .
H10A H 0.338163 0.585162 0.603679 0.059 Uiso 1 1 calc R U . . .
H10B H 0.231286 0.591702 0.706414 0.059 Uiso 1 1 calc R U . . .
H10C H 0.193187 0.464856 0.571539 0.059 Uiso 1 1 calc R U . . .
C11 C 0.7777(3) 0.1774(2) 0.5883(2) 0.0205(4) Uani 1 1 d . . . . .
H11A H 0.816648 0.230510 0.686929 0.031 Uiso 1 1 calc R U . . .
H11B H 0.821840 0.083358 0.586396 0.031 Uiso 1 1 calc R U . . .
H11C H 0.814805 0.229943 0.527352 0.031 Uiso 1 1 calc R U . . .
C12 C 0.5818(3) -0.0047(2) 0.3123(2) 0.0185(4) Uani 1 1 d . . . . .
H12A H 0.701565 0.018025 0.340468 0.022 Uiso 1 1 calc R U . . .
H12B H 0.529288 0.007560 0.211476 0.022 Uiso 1 1 calc R U . . .
C13 C 0.5163(3) 0.0923(2) 0.4050(2) 0.0167(4) Uani 1 1 d . . . . .
C14 C 0.3386(3) 0.1104(2) 0.3635(2) 0.0179(4) Uani 1 1 d . . . . .
C15 C 0.2268(3) 0.0709(2) 0.2238(2) 0.0210(4) Uani 1 1 d . . . . .
H15 H 0.263678 0.028161 0.148972 0.025 Uiso 1 1 calc R U . . .
C16 C 0.0620(3) 0.0942(2) 0.1944(2) 0.0245(5) Uani 1 1 d . . . . .
H16 H -0.014078 0.068311 0.099439 0.029 Uiso 1 1 calc R U . . .
C17 C 0.0092(3) 0.1555(2) 0.3046(3) 0.0242(5) Uani 1 1 d . . . . .
H17 H -0.103682 0.170996 0.284830 0.029 Uiso 1 1 calc R U . . .
C18 C 0.1195(3) 0.1946(2) 0.4435(2) 0.0217(4) Uani 1 1 d . . . . .
H18 H 0.080608 0.235351 0.517791 0.026 Uiso 1 1 calc R U . . .
C19 C 0.2874(3) 0.1750(2) 0.4765(2) 0.0173(4) Uani 1 1 d . . . . .
N1 N 0.5981(2) 0.15992(18) 0.53470(19) 0.0167(4) Uani 1 1 d . . . . .
Rh1 Rh 0.46545(2) 0.22419(2) 0.66888(2) 0.01472(7) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 '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
_geom_angle_publ_flag
C5 C1 C2 107.5(2) . . ?
C5 C1 C6 127.4(2) . . ?
C2 C1 C6 124.3(2) . . ?
C5 C1 Rh1 72.56(12) . . ?
C2 C1 Rh1 74.42(12) . . ?
C6 C1 Rh1 126.77(16) . . ?
C3 C2 C1 108.7(2) . . ?
C3 C2 C7 127.0(2) . . ?
C1 C2 C7 124.2(2) . . ?
C3 C2 Rh1 73.02(12) . . ?
C1 C2 Rh1 67.87(12) . . ?
C7 C2 Rh1 127.43(15) . . ?
C2 C3 C4 108.1(2) . . ?
C2 C3 C8 125.7(2) . . ?
C4 C3 C8 126.0(2) . . ?
C2 C3 Rh1 71.13(12) . . ?
C4 C3 Rh1 69.88(12) . . ?
C8 C3 Rh1 128.43(15) . . ?
C5 C4 C3 108.0(2) . . ?
C5 C4 C9 126.7(2) . . ?
C3 C4 C9 125.0(2) . . ?
C5 C4 Rh1 70.40(12) . . ?
C3 C4 Rh1 73.15(12) . . ?
C9 C4 Rh1 126.64(16) . . ?
C4 C5 C1 107.5(2) . . ?
C4 C5 C10 126.5(2) . . ?
C1 C5 C10 125.9(2) . . ?
C4 C5 Rh1 72.29(12) . . ?
C1 C5 Rh1 69.34(12) . . ?
C10 C5 Rh1 126.56(16) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 Rh1 109.81(14) . 2_656 ?
C13 C12 H12A 109.7 . . ?
Rh1 C12 H12A 109.7 2_656 . ?
C13 C12 H12B 109.7 . . ?
Rh1 C12 H12B 109.7 2_656 . ?
H12A C12 H12B 108.2 . . ?
N1 C13 C12 126.5(2) . . ?
N1 C13 C14 112.17(18) . . ?
C12 C13 C14 121.02(19) . . ?
C15 C14 C19 121.1(2) . . ?
C15 C14 C13 124.11(19) . . ?
C19 C14 C13 114.75(19) . . ?
C16 C15 C14 120.1(2) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 119.5(2) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 120.7(2) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C19 121.3(2) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C18 C19 C14 117.3(2) . . ?
C18 C19 Rh1 127.37(16) . . ?
C14 C19 Rh1 115.29(16) . . ?
C13 N1 C11 121.23(18) . . ?
C13 N1 Rh1 117.53(14) . . ?
C11 N1 Rh1 120.97(14) . . ?
C19 Rh1 N1 77.95(8) . . ?
C19 Rh1 C1 107.72(9) . . ?
N1 Rh1 C1 166.14(8) . . ?
C19 Rh1 C12 85.06(8) . 2_656 ?
N1 Rh1 C12 91.49(7) . 2_656 ?
C1 Rh1 C12 101.49(9) . 2_656 ?
C19 Rh1 C5 99.07(8) . . ?
N1 Rh1 C5 129.53(8) . . ?
C1 Rh1 C5 38.10(9) . . ?
C12 Rh1 C5 138.86(9) 2_656 . ?
C19 Rh1 C4 123.54(8) . . ?
N1 Rh1 C4 103.27(8) . . ?
C1 Rh1 C4 62.96(9) . . ?
C12 Rh1 C4 149.73(8) 2_656 . ?
C5 Rh1 C4 37.31(9) . . ?
C19 Rh1 C2 143.08(9) . . ?
N1 Rh1 C2 138.86(8) . . ?
C1 Rh1 C2 37.71(8) . . ?
C12 Rh1 C2 90.20(8) 2_656 . ?
C5 Rh1 C2 62.21(8) . . ?
C4 Rh1 C2 61.32(8) . . ?
C19 Rh1 C3 159.86(8) . . ?
N1 Rh1 C3 108.30(7) . . ?
C1 Rh1 C3 62.14(8) . . ?
C12 Rh1 C3 113.34(8) 2_656 . ?
C5 Rh1 C3 61.90(8) . . ?
C4 Rh1 C3 36.97(8) . . ?
C2 Rh1 C3 35.85(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C5 1.435(4) . ?
C1 C2 1.437(3) . ?
C1 C6 1.502(3) . ?
C1 Rh1 2.176(2) . ?
C2 C3 1.401(3) . ?
C2 C7 1.491(3) . ?
C2 Rh1 2.263(2) . ?
C3 C4 1.437(3) . ?
C3 C8 1.507(3) . ?
C3 Rh1 2.287(2) . ?
C4 C5 1.428(4) . ?
C4 C9 1.497(3) . ?
C4 Rh1 2.244(2) . ?
C5 C10 1.501(3) . ?
C5 Rh1 2.219(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 N1 1.463(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.462(3) . ?
C12 Rh1 2.177(2) 2_656 ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 N1 1.307(3) . ?
C13 C14 1.475(3) . ?
C14 C15 1.398(3) . ?
C14 C19 1.411(3) . ?
C15 C16 1.388(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.403(3) . ?
C18 H18 0.9500 . ?
C19 Rh1 2.004(2) . ?
N1 Rh1 2.0793(17) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 -3.6(2) . . . . ?
C6 C1 C2 C3 -173.9(2) . . . . ?
Rh1 C1 C2 C3 61.95(15) . . . . ?
C5 C1 C2 C7 173.32(19) . . . . ?
C6 C1 C2 C7 3.1(3) . . . . ?
Rh1 C1 C2 C7 -121.1(2) . . . . ?
C5 C1 C2 Rh1 -65.55(14) . . . . ?
C6 C1 C2 Rh1 124.2(2) . . . . ?
C1 C2 C3 C4 1.6(2) . . . . ?
C7 C2 C3 C4 -175.2(2) . . . . ?
Rh1 C2 C3 C4 60.35(14) . . . . ?
C1 C2 C3 C8 177.0(2) . . . . ?
C7 C2 C3 C8 0.2(3) . . . . ?
Rh1 C2 C3 C8 -124.3(2) . . . . ?
C1 C2 C3 Rh1 -58.74(14) . . . . ?
C7 C2 C3 Rh1 124.4(2) . . . . ?
C2 C3 C4 C5 1.0(2) . . . . ?
C8 C3 C4 C5 -174.3(2) . . . . ?
Rh1 C3 C4 C5 62.15(14) . . . . ?
C2 C3 C4 C9 175.5(2) . . . . ?
C8 C3 C4 C9 0.2(3) . . . . ?
Rh1 C3 C4 C9 -123.3(2) . . . . ?
C2 C3 C4 Rh1 -61.14(15) . . . . ?
C8 C3 C4 Rh1 123.5(2) . . . . ?
C3 C4 C5 C1 -3.2(2) . . . . ?
C9 C4 C5 C1 -177.6(2) . . . . ?
Rh1 C4 C5 C1 60.72(14) . . . . ?
C3 C4 C5 C10 173.3(2) . . . . ?
C9 C4 C5 C10 -1.1(4) . . . . ?
Rh1 C4 C5 C10 -122.8(2) . . . . ?
C3 C4 C5 Rh1 -63.93(14) . . . . ?
C9 C4 C5 Rh1 121.7(2) . . . . ?
C2 C1 C5 C4 4.2(2) . . . . ?
C6 C1 C5 C4 174.0(2) . . . . ?
Rh1 C1 C5 C4 -62.63(14) . . . . ?
C2 C1 C5 C10 -172.3(2) . . . . ?
C6 C1 C5 C10 -2.5(4) . . . . ?
Rh1 C1 C5 C10 120.9(2) . . . . ?
C2 C1 C5 Rh1 66.80(14) . . . . ?
C6 C1 C5 Rh1 -123.3(2) . . . . ?
Rh1 C12 C13 N1 96.1(2) 2_656 . . . ?
Rh1 C12 C13 C14 -76.7(2) 2_656 . . . ?
N1 C13 C14 C15 168.51(19) . . . . ?
C12 C13 C14 C15 -17.7(3) . . . . ?
N1 C13 C14 C19 -10.1(3) . . . . ?
C12 C13 C14 C19 163.68(19) . . . . ?
C19 C14 C15 C16 -0.4(3) . . . . ?
C13 C14 C15 C16 -179.0(2) . . . . ?
C14 C15 C16 C17 -0.6(3) . . . . ?
C15 C16 C17 C18 0.4(3) . . . . ?
C16 C17 C18 C19 0.8(4) . . . . ?
C17 C18 C19 C14 -1.7(3) . . . . ?
C17 C18 C19 Rh1 179.91(17) . . . . ?
C15 C14 C19 C18 1.6(3) . . . . ?
C13 C14 C19 C18 -179.78(18) . . . . ?
C15 C14 C19 Rh1 -179.89(16) . . . . ?
C13 C14 C19 Rh1 -1.2(2) . . . . ?
C12 C13 N1 C11 17.5(3) . . . . ?
C14 C13 N1 C11 -169.14(18) . . . . ?
C12 C13 N1 Rh1 -156.58(16) . . . . ?
C14 C13 N1 Rh1 16.8(2) . . . . ?
loop_
_publcif_info_tables.block_id
_publcif_info_tables.reference_item
{b77a3de1-37dd-4045-9983-3b1aa2a07bfc} '_publcif_info_datablock.publ_exptl'
loop_
_publcif_info_cif.paper_type
EX
loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
{b77a3de1-37dd-4045-9983-3b1aa2a07bfc} y y y
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
loop_
_publcif_info_exptl_table_header_item
?
