#------------------------------------------------------------------------------
#$Date: 2023-04-20 14:53:48 +0300 (Thu, 20 Apr 2023) $
#$Revision: 282777 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/08/1100856.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_1100856
loop_
_publ_author_name
'Busetto, Luigi'
'Marchetti, Fabio'
'Zacchini, Stefano'
'Zanotti, Valerio'
_publ_section_title
;
 Deprotonation of μ-Vinyliminium Ligands in Diiron Complexes:  A
 Route for the Synthesis of Mono- and Polynuclear Species Containing Novel
 Multidentate Ligands
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2297
_journal_page_last               2306
_journal_paper_doi               10.1021/om050095j
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C20 H21 Fe N O2'
_chemical_formula_weight         363.23
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 109.83(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3991(19)
_cell_length_b                   19.964(4)
_cell_length_c                   10.132(2)
_cell_measurement_reflns_used    3988
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.7305
_cell_measurement_theta_min      2.3035
_cell_volume                     1788.5(6)
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            21148
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.854
_exptl_absorpt_correction_T_max  0.9119
_exptl_absorpt_correction_T_min  0.8213
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         4625
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0791P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1452
_reflns_number_gt                2757
_reflns_number_total             4625
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1100856
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.22846(4) 0.082484(19) 0.39792(4) 0.04807(15) Uani 1 1 d . . .
C1 C 0.3359(4) 0.05144(19) 0.6082(4) 0.0746(10) Uani 1 1 d . . .
H1 H 0.3575 0.0070 0.6348 0.090 Uiso 1 1 calc R . .
C2 C 0.4301(4) 0.09582(19) 0.5674(4) 0.0751(10) Uani 1 1 d . . .
H2 H 0.5254 0.0862 0.5636 0.090 Uiso 1 1 calc R . .
C3 C 0.3527(4) 0.15782(18) 0.5332(4) 0.0708(9) Uani 1 1 d . . .
H3 H 0.3877 0.1961 0.5017 0.085 Uiso 1 1 calc R . .
C4 C 0.2143(4) 0.15121(19) 0.5552(4) 0.0720(9) Uani 1 1 d . . .
H4 H 0.1418 0.1847 0.5411 0.086 Uiso 1 1 calc R . .
C5 C 0.2026(5) 0.08654(19) 0.6014(4) 0.0730(10) Uani 1 1 d . . .
H5 H 0.1217 0.0694 0.6239 0.088 Uiso 1 1 calc R . .
C6 C 0.1792(4) 0.00276(17) 0.3321(4) 0.0627(8) Uani 1 1 d . . .
O1 O 0.1444(4) -0.04950(13) 0.2880(4) 0.1033(10) Uani 1 1 d . . .
C7 C 0.3390(3) 0.09768(14) 0.2701(4) 0.0562(7) Uani 1 1 d . . .
O2 O 0.4727(3) 0.08943(13) 0.2891(3) 0.0883(8) Uani 1 1 d . . .
C8 C 0.2425(3) 0.12579(15) 0.1302(3) 0.0564(7) Uani 1 1 d . . .
C9 C 0.1007(3) 0.13829(15) 0.1226(3) 0.0571(7) Uani 1 1 d . . .
H9 H 0.0299 0.1573 0.0438 0.069 Uiso 1 1 calc R . .
C10 C 0.0647(3) 0.11976(13) 0.2478(3) 0.0443(6) Uani 1 1 d . . .
C11 C 0.3078(4) 0.1385(2) 0.0163(4) 0.0859(12) Uani 1 1 d . . .
H11A H 0.2311 0.1569 -0.0642 0.129 Uiso 1 1 calc R . .
H11B H 0.3437 0.0971 -0.0091 0.129 Uiso 1 1 calc R . .
H11C H 0.3903 0.1696 0.0494 0.129 Uiso 1 1 calc R . .
N1 N -0.0778(2) 0.13019(11) 0.2390(2) 0.0457(5) Uani 1 1 d . . .
C12 C -0.1370(3) 0.10839(17) 0.3491(3) 0.0634(8) Uani 1 1 d . . .
H12A H -0.0862 0.0682 0.3921 0.095 Uiso 1 1 calc R . .
H12B H -0.2435 0.0999 0.3083 0.095 Uiso 1 1 calc R . .
H12C H -0.1199 0.1429 0.4188 0.095 Uiso 1 1 calc R . .
C13 C -0.1859(3) 0.16528(14) 0.1240(3) 0.0488(6) Uani 1 1 d . . .
C14 C -0.2829(3) 0.12907(18) 0.0127(3) 0.0642(8) Uani 1 1 d . . .
C15 C -0.3851(4) 0.1655(3) -0.0965(4) 0.0914(13) Uani 1 1 d . . .
H15 H -0.4505 0.1430 -0.1737 0.110 Uiso 1 1 calc R . .
C16 C -0.3898(5) 0.2347(3) -0.0904(5) 0.0935(15) Uani 1 1 d . . .
H16 H -0.4588 0.2582 -0.1636 0.112 Uiso 1 1 calc R . .
C17 C -0.2962(4) 0.2683(2) 0.0197(5) 0.0802(12) Uani 1 1 d . . .
H17 H -0.3028 0.3148 0.0219 0.096 Uiso 1 1 calc R . .
C18 C -0.1893(3) 0.23524(16) 0.1306(4) 0.0590(8) Uani 1 1 d . . .
C19 C -0.2771(5) 0.0542(2) 0.0112(5) 0.1018(14) Uani 1 1 d . . .
H19A H -0.1743 0.0398 0.0325 0.153 Uiso 1 1 calc R . .
H19B H -0.3370 0.0381 -0.0800 0.153 Uiso 1 1 calc R . .
H19C H -0.3163 0.0366 0.0801 0.153 Uiso 1 1 calc R . .
C20 C -0.0820(4) 0.27365(17) 0.2499(4) 0.0785(10) Uani 1 1 d . . .
H20A H -0.0986 0.2620 0.3354 0.118 Uiso 1 1 calc R . .
H20B H -0.0986 0.3208 0.2329 0.118 Uiso 1 1 calc R . .
H20C H 0.0201 0.2628 0.2579 0.118 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
