#------------------------------------------------------------------------------
#$Date: 2025-08-20 15:06:16 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301830 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/84/4078409.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_4078409
loop_
_publ_author_name
'Hays, Melanie L.'
'Burkey, David J.'
'Overby, Jason S.'
'Hanusa, Timothy P.'
'Sellers, Scott P.'
'Yee, Gordon T.'
'Young, Victor G.'
_publ_section_title
;
 Steric Influence on the Structure, Magnetic Properties, and Reactivity of
 Hexa- and Octaisopropylmanganocene
;
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              5521
_journal_paper_doi               10.1021/om980596n
_journal_volume                  17
_journal_year                    1998
_chemical_formula_moiety         'C22 H29 N3 '
_chemical_formula_sum            'C22 H29 N3'
_chemical_formula_weight         335.49
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Fri Jul  3 10:10:36 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                108.24(1)
_cell_angle_beta                 107.54(1)
_cell_angle_gamma                95.26(1)
_cell_formula_units_Z            2
_cell_length_a                   10.076(2)
_cell_length_b                   12.421(2)
_cell_length_c                   9.660(1)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      55.9
_cell_measurement_theta_min      40.0
_cell_volume                     1071.5(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device       AFC6S
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      0.01433
_diffrn_orient_matrix_UB_12      0.07032
_diffrn_orient_matrix_UB_13      -0.02754
_diffrn_orient_matrix_UB_21      0.07032
_diffrn_orient_matrix_UB_22      -0.03154
_diffrn_orient_matrix_UB_23      -0.04746
_diffrn_orient_matrix_UB_31      -0.07849
_diffrn_orient_matrix_UB_32      -0.03952
_diffrn_orient_matrix_UB_33      -0.10254
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           CuKalpha
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3399
_diffrn_reflns_theta_max         60.10
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.442
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.040
_exptl_crystal_description       prism
_exptl_crystal_F_000             364.00
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.11
_refine_diff_density_min         -0.10
_refine_ls_extinction_coef       190.74240
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   1.730
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         1647
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0443
_refine_ls_shift/su_max          0.0254
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0528
_reflns_number_observed          1647
_reflns_number_total             3399
_reflns_observed_criterion       3sigma(I)
_cod_data_source_file            om980596n.cif
_cod_data_source_block           C5(C3H7)4HC(CN)=C(CN)2
_cod_original_cell_volume        1071.6(3)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C22 H29 N3 '
_cod_database_code               4078409
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,   -y,   -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
N(1) 0.8260(4) 0.9166(3) 0.6164(4) 0.096(1) Uij
N(2) 0.9596(4) 0.7096(3) 0.8380(4) 0.110(1) Uij
N(3) 0.8185(3) 0.4131(3) 0.4101(4) 0.089(1) Uij
C(1) 0.7190(3) 0.6600(3) 0.2876(4) 0.053(1) Uij
C(2) 0.5755(3) 0.6937(3) 0.2528(3) 0.055(1) Uij
C(3) 0.5780(3) 0.7728(3) 0.1851(3) 0.055(1) Uij
C(4) 0.7169(3) 0.7932(3) 0.1652(3) 0.057(1) Uij
C(5) 0.7993(3) 0.7259(3) 0.2201(3) 0.055(1) Uij
C(6) 0.4554(4) 0.6409(3) 0.2891(5) 0.077(1) Uij
C(7) 0.4764(4) 0.6825(4) 0.4624(6) 0.117(2) Uij
C(8) 0.4256(4) 0.5091(4) 0.2201(6) 0.125(2) Uij
C(9) 0.4575(4) 0.8320(3) 0.1303(5) 0.075(1) Uij
C(10) 0.4172(5) 0.9040(4) 0.2633(6) 0.129(2) Uij
C(11) 0.3314(5) 0.7482(4) -0.0044(6) 0.141(2) Uij
C(12) 0.7614(4) 0.8750(3) 0.0925(5) 0.080(2) Uij
C(13) 0.6727(5) 0.8435(4) -0.0784(5) 0.108(2) Uij
C(14) 0.7731(5) 1.0005(4) 0.1885(6) 0.117(2) Uij
C(15) 0.9469(4) 0.7143(3) 0.2198(4) 0.073(1) Uij
C(16) 1.0631(4) 0.7925(4) 0.3704(5) 0.099(2) Uij
C(17) 0.9664(4) 0.5899(4) 0.1822(5) 0.102(2) Uij
C(18) 0.7932(3) 0.6998(3) 0.4598(3) 0.052(1) Uij
C(19) 0.8428(3) 0.6322(3) 0.5413(4) 0.057(1) Uij
C(20) 0.8123(4) 0.8217(3) 0.5460(4) 0.064(1) Uij
C(21) 0.9094(4) 0.6770(3) 0.7071(4) 0.071(1) Uij
C(22) 0.8275(3) 0.5097(3) 0.4658(4) 0.064(1) Uij
H(1) 0.711(3) 0.579(2) 0.245(3) 0.048(8) Uij
H(2) 0.366(3) 0.666(3) 0.239(4) 0.08(1) Uij
H(3) 0.498(3) 0.888(3) 0.090(4) 0.09(1) Uij
H(4) 0.865(4) 0.867(3) 0.096(4) 0.11(1) Uij
H(5) 0.960(3) 0.740(3) 0.139(4) 0.09(1) Uij
H(6) 0.5554 0.6556 0.5151 0.1398 Uij
H(7) 0.4950 0.7642 0.5036 0.1398 Uij
H(8) 0.3936 0.6518 0.4759 0.1398 Uij
H(9) 0.3495 0.4785 0.2445 0.1489 Uij
H(10) 0.4009 0.4849 0.1106 0.1489 Uij
H(11) 0.5084 0.4826 0.2627 0.1489 Uij
H(12) 0.4970 0.9617 0.3368 0.1546 Uij
H(13) 0.3421 0.9398 0.2242 0.1546 Uij
H(14) 0.3861 0.8555 0.3110 0.1546 Uij
H(15) 0.2654 0.7907 -0.0441 0.1684 Uij
H(16) 0.3630 0.7052 -0.0837 0.1684 Uij
H(17) 0.2866 0.6973 0.0314 0.1684 Uij
H(18) 0.5795 0.8570 -0.0872 0.1290 Uij
H(19) 0.7157 0.8907 -0.1206 0.1290 Uij
H(20) 0.6675 0.7647 -0.1334 0.1290 Uij
H(21) 0.8426 1.0194 0.2882 0.1401 Uij
H(22) 0.8004 1.0484 0.1378 0.1401 Uij
H(23) 0.6838 1.0109 0.1974 0.1401 Uij
H(24) 1.0588 0.7679 0.4527 0.1179 Uij
H(25) 1.1533 0.7886 0.3593 0.1179 Uij
H(26) 1.0497 0.8700 0.3926 0.1179 Uij
H(27) 0.9620 0.5652 0.2644 0.1213 Uij
H(28) 0.8935 0.5424 0.0882 0.1213 Uij
H(29) 1.0566 0.5861 0.1711 0.1213 Uij
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 44 0.017 0.009 'International Tables'
H 0 58 0.000 0.000 'International Tables'
N 0 6 0.029 0.018 'International Tables'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(2) C(1) C(5) 104.2(2) yes
C(2) C(1) C(18) 109.6(3) yes
C(5) C(1) C(18) 109.4(3) yes
C(1) C(2) C(3) 108.1(2) yes
C(1) C(2) C(6) 122.8(3) yes
C(3) C(2) C(6) 129.1(3) yes
C(2) C(3) C(4) 109.8(3) yes
C(2) C(3) C(9) 126.8(3) yes
C(4) C(3) C(9) 123.4(3) yes
C(3) C(4) C(5) 109.7(3) yes
C(3) C(4) C(12) 126.1(3) yes
C(5) C(4) C(12) 124.2(3) yes
C(1) C(5) C(4) 108.1(3) yes
C(1) C(5) C(15) 123.2(3) yes
C(4) C(5) C(15) 128.7(3) yes
C(2) C(6) C(7) 114.0(3) yes
C(2) C(6) C(8) 111.3(3) yes
C(7) C(6) C(8) 110.6(4) yes
C(3) C(9) C(10) 111.9(3) yes
C(3) C(9) C(11) 112.5(3) yes
C(10) C(9) C(11) 113.3(4) yes
C(4) C(12) C(13) 114.0(3) yes
C(4) C(12) C(14) 112.0(3) yes
C(13) C(12) C(14) 112.6(3) yes
C(5) C(15) C(16) 113.0(3) yes
C(5) C(15) C(17) 112.5(3) yes
C(16) C(15) C(17) 110.2(3) yes
C(1) C(18) C(19) 126.0(3) yes
C(1) C(18) C(20) 116.5(3) yes
C(19) C(18) C(20) 117.5(3) yes
C(18) C(19) C(21) 122.4(3) yes
C(18) C(19) C(22) 121.5(3) yes
C(21) C(19) C(22) 116.1(3) yes
N(1) C(20) C(18) 178.2(4) yes
N(2) C(21) C(19) 178.0(4) yes
N(3) C(22) C(19) 178.0(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
N(1) C(20) 1.133(4) yes
N(2) C(21) 1.129(4) yes
N(3) C(22) 1.133(4) yes
C(1) C(2) 1.512(4) yes
C(1) C(5) 1.511(4) yes
C(1) C(18) 1.497(4) yes
C(2) C(3) 1.343(4) yes
C(2) C(6) 1.507(4) yes
C(3) C(4) 1.479(4) yes
C(3) C(9) 1.521(4) yes
C(4) C(5) 1.344(4) yes
C(4) C(12) 1.510(4) yes
C(5) C(15) 1.508(4) yes
C(6) C(7) 1.530(6) yes
C(6) C(8) 1.523(5) yes
C(9) C(10) 1.509(5) yes
C(9) C(11) 1.518(5) yes
C(12) C(13) 1.523(5) yes
C(12) C(14) 1.516(5) yes
C(15) C(16) 1.520(5) yes
C(15) C(17) 1.518(5) yes
C(18) C(19) 1.352(4) yes
C(18) C(20) 1.443(4) yes
C(19) C(21) 1.432(4) yes
C(19) C(22) 1.436(5) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 15875077
