#------------------------------------------------------------------------------
#$Date: 2021-05-03 11:10:53 +0300 (Mon, 03 May 2021) $
#$Revision: 264764 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/34/4323458.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_4323458
loop_
_publ_author_name
'Sudhir Achar'
'Chad E. Immoos'
'Michael G. Hill'
'Vincent J. Catalano'
_publ_section_title
;
 Synthesis, Characterization, and Electrochemistry of Heterometallic
 Dendrimers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2314
_journal_page_last               2320
_journal_paper_doi               10.1021/ic961435j
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C34 H28 Fe2 N2'
_chemical_formula_weight         576.28
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 118.61(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.780(3)
_cell_length_b                   10.662(3)
_cell_length_c                   11.642(3)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      9.635
_cell_measurement_theta_min      2.225
_cell_volume                     1283.7(6)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'ω 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  0.0886
_diffrn_reflns_av_sigmaI/netI    0.1616
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1201
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.579
_exptl_absorpt_correction_T_max  0.738
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    0.745
_exptl_crystal_description       needle
_exptl_crystal_F_000             298
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       0.0000(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.999
_refine_ls_goodness_of_fit_obs   1.115
_refine_ls_hydrogen_treatment    'riding model with fixed U'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         1201
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_restrained_S_obs      1.115
_refine_ls_R_factor_all          0.1404
_refine_ls_R_factor_obs          0.0625
_refine_ls_shift/esd_max         -0.309
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0276P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1442
_refine_ls_wR_factor_obs         0.1116
_reflns_number_observed          662
_reflns_number_total             1201
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic961435j_1.cif
_cod_data_source_block           sa001
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0276P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0276P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

2021-05-03
Formula fixed to be consistent with given Z
                 miguel
;
_cod_original_formula_sum            'C17 H14 Fe N'
_cod_original_formula_weight         288.14
_cod_database_code               4323458
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Fe Fe 0.1488(2) 0.1796(2) 0.9359(2) 0.0463(8) Uani 1 d . .
N1 N 0.4198(10) -0.1499(11) 0.4870(10) 0.058(3) Uani 1 d . .
C1 C 0.4656(11) -0.0335(13) 0.5310(13) 0.048(4) Uani 1 d . .
C2 C 0.4535(10) 0.0231(12) 0.6309(11) 0.048(3) Uani 1 d . .
H2A H 0.4893(10) 0.1019(12) 0.6607(11) 0.058 Uiso 1 calc R .
C3 C 0.3878(11) -0.0374(13) 0.6873(11) 0.042(3) Uani 1 d . .
C4 C 0.3441(11) -0.1588(13) 0.6431(14) 0.054(4) Uani 1 d . .
H4A H 0.3052(11) -0.2066(13) 0.6814(14) 0.065 Uiso 1 calc R .
C5 C 0.3597(11) -0.2054(13) 0.5432(14) 0.065(4) Uani 1 d . .
H5A H 0.3244(11) -0.2841(13) 0.5115(14) 0.078 Uiso 1 calc R .
C6 C 0.3763(10) 0.0225(11) 0.7970(11) 0.048(3) Uani 1 d . .
H6A H 0.4366(10) 0.0832(11) 0.8468(11) 0.058 Uiso 1 calc R .
C7 C 0.2847(11) -0.0063(11) 0.8267(12) 0.053(4) Uani 1 d . .
H7A H 0.2226(11) -0.0627(11) 0.7708(12) 0.064 Uiso 1 calc R .
C8 C 0.2679(11) 0.0388(11) 0.9362(11) 0.040(3) Uani 1 d . .
C9 C 0.1724(11) -0.0079(10) 0.9707(12) 0.043(4) Uani 1 d . .
H9A H 0.1078(11) -0.0732(10) 0.9248(12) 0.052 Uiso 1 calc R .
C10 C 0.1927(12) 0.0547(12) 1.0840(13) 0.054(4) Uani 1 d . .
H10A H 0.1431(12) 0.0421(12) 1.1308(13) 0.065 Uiso 1 calc R .
C11 C 0.2946(11) 0.1439(10) 1.1180(12) 0.045(4) Uani 1 d . .
H11A H 0.3275(11) 0.2016(10) 1.1926(12) 0.054 Uiso 1 calc R .
C12 C 0.3383(11) 0.1349(12) 1.0262(12) 0.049(4) Uani 1 d . .
H12A H 0.4075(11) 0.1852(12) 1.0254(12) 0.059 Uiso 1 calc R .
C13 C -0.0293(14) 0.2087(13) 0.7842(17) 0.073(5) Uani 1 d . .
H13A H -0.0923(14) 0.1435(13) 0.7338(17) 0.087 Uiso 1 calc R .
C14 C -0.0183(15) 0.2674(17) 0.8942(19) 0.079(5) Uani 1 d . .
H14A H -0.0720(15) 0.2499(17) 0.9357(19) 0.094 Uiso 1 calc R .
C15 C 0.0800(16) 0.3542(13) 0.9371(12) 0.061(4) Uani 1 d . .
H15A H 0.1080(16) 0.4090(13) 1.0135(12) 0.073 Uiso 1 calc R .
C16 C 0.1339(13) 0.3491(15) 0.8528(16) 0.070(5) Uani 1 d . .
H16A H 0.2057(13) 0.4004(15) 0.8590(16) 0.084 Uiso 1 calc R .
C17 C 0.0665(17) 0.2569(17) 0.7578(14) 0.079(5) Uani 1 d . .
H17A H 0.0815(17) 0.2331(17) 0.6849(14) 0.095 Uiso 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'
Fe Fe 0.3463 0.8444 '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
C17 Fe C13 40.8(5) . . ?
C17 Fe C12 120.3(6) . . ?
C13 Fe C12 157.0(7) . . ?
C17 Fe C14 68.0(6) . . ?
C13 Fe C14 39.8(5) . . ?
C12 Fe C14 160.7(7) . . ?
C17 Fe C16 41.0(5) . . ?
C13 Fe C16 68.1(6) . . ?
C12 Fe C16 106.4(5) . . ?
C14 Fe C16 67.6(6) . . ?
C17 Fe C11 155.6(7) . . ?
C13 Fe C11 161.9(7) . . ?
C12 Fe C11 40.4(4) . . ?
C14 Fe C11 125.4(7) . . ?
C16 Fe C11 120.4(6) . . ?
C17 Fe C9 124.4(7) . . ?
C13 Fe C9 108.2(5) . . ?
C12 Fe C9 69.6(5) . . ?
C14 Fe C9 121.9(6) . . ?
C16 Fe C9 161.6(6) . . ?
C11 Fe C9 68.9(4) . . ?
C17 Fe C15 68.4(6) . . ?
C13 Fe C15 67.3(5) . . ?
C12 Fe C15 123.9(6) . . ?
C14 Fe C15 39.7(5) . . ?
C16 Fe C15 40.5(5) . . ?
C11 Fe C15 107.8(5) . . ?
C9 Fe C15 156.4(6) . . ?
C17 Fe C10 161.3(7) . . ?
C13 Fe C10 125.3(6) . . ?
C12 Fe C10 68.6(4) . . ?
C14 Fe C10 109.3(5) . . ?
C16 Fe C10 156.7(6) . . ?
C11 Fe C10 41.2(4) . . ?
C9 Fe C10 40.0(4) . . ?
C15 Fe C10 122.2(5) . . ?
C17 Fe C8 107.1(6) . . ?
C13 Fe C8 122.5(6) . . ?
C12 Fe C8 40.7(4) . . ?
C14 Fe C8 157.9(7) . . ?
C16 Fe C8 123.9(5) . . ?
C11 Fe C8 68.0(4) . . ?
C9 Fe C8 41.7(4) . . ?
C15 Fe C8 160.6(7) . . ?
C10 Fe C8 68.0(4) . . ?
C5 N1 C1 115.9(12) . . ?
N1 C1 C2 122.6(11) . . ?
N1 C1 C1 117.6(17) . 3_656 ?
C2 C1 C1 119.7(17) . 3_656 ?
C1 C2 C3 120.1(12) . . ?
C2 C3 C4 116.5(12) . . ?
C2 C3 C6 120.4(12) . . ?
C4 C3 C6 122.9(13) . . ?
C5 C4 C3 118.6(13) . . ?
N1 C5 C4 126.1(13) . . ?
C7 C6 C3 123.2(12) . . ?
C6 C7 C8 128.5(12) . . ?
C12 C8 C9 107.4(10) . . ?
C12 C8 C7 127.4(12) . . ?
C9 C8 C7 125.1(12) . . ?
C12 C8 Fe 68.3(7) . . ?
C9 C8 Fe 68.3(6) . . ?
C7 C8 Fe 128.1(8) . . ?
C10 C9 C8 107.1(10) . . ?
C10 C9 Fe 70.3(7) . . ?
C8 C9 Fe 70.0(6) . . ?
C9 C10 C11 108.8(10) . . ?
C9 C10 Fe 69.7(7) . . ?
C11 C10 Fe 68.9(7) . . ?
C12 C11 C10 108.1(11) . . ?
C12 C11 Fe 69.5(7) . . ?
C10 C11 Fe 69.9(7) . . ?
C11 C12 C8 108.5(11) . . ?
C11 C12 Fe 70.1(7) . . ?
C8 C12 Fe 71.0(7) . . ?
C14 C13 C17 108.1(14) . . ?
C14 C13 Fe 70.1(9) . . ?
C17 C13 Fe 68.9(8) . . ?
C13 C14 C15 109.4(14) . . ?
C13 C14 Fe 70.1(8) . . ?
C15 C14 Fe 70.8(7) . . ?
C14 C15 C16 107.7(13) . . ?
C14 C15 Fe 69.5(8) . . ?
C16 C15 Fe 69.2(8) . . ?
C15 C16 C17 107.6(14) . . ?
C15 C16 Fe 70.3(7) . . ?
C17 C16 Fe 68.7(8) . . ?
C13 C17 C16 107.2(14) . . ?
C13 C17 Fe 70.3(8) . . ?
C16 C17 Fe 70.3(7) . . ?
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
Fe C17 1.998(13) . ?
Fe C13 2.017(14) . ?
Fe C12 2.017(12) . ?
Fe C14 2.018(13) . ?
Fe C16 2.018(13) . ?
Fe C11 2.025(11) . ?
Fe C9 2.031(11) . ?
Fe C15 2.034(12) . ?
Fe C10 2.039(12) . ?
Fe C8 2.054(11) . ?
N1 C5 1.314(14) . ?
N1 C1 1.352(15) . ?
C1 C2 1.377(14) . ?
C1 C1 1.50(2) 3_656 ?
C2 C3 1.390(14) . ?
C3 C4 1.40(2) . ?
C3 C6 1.491(14) . ?
C4 C5 1.36(2) . ?
C6 C7 1.317(13) . ?
C7 C8 1.461(14) . ?
C8 C12 1.415(14) . ?
C8 C9 1.453(14) . ?
C9 C10 1.393(14) . ?
C10 C11 1.430(14) . ?
C11 C12 1.395(15) . ?
C13 C14 1.37(2) . ?
C13 C17 1.40(2) . ?
C14 C15 1.38(2) . ?
C15 C16 1.40(2) . ?
C16 C17 1.41(2) . ?
