#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/06/7010659.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_7010659
loop_
_publ_author_name
'Vernon C. Gibson'
'Nicholas J. Long'
'Edward L. Marshall'
'Philip J. Oxford'
'Andrew J. P. White'
'David J. Williams'
_publ_section_title
;
 The synthesis and metal coordination chemistry of new
 1,1'-N-substituted ferrocenediyl ligands derived from
 1,1'-diaminoferrocene
;
_journal_issue                   8
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              1162
_journal_page_last               1164
_journal_paper_doi               10.1039/b101795k
_journal_year                    2001
_chemical_formula_sum            'C28 H30 Al2 Fe N2 O2'
_chemical_formula_weight         536.35
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 96.465(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.274(2)
_cell_length_b                   16.244(3)
_cell_length_c                   14.3527(15)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      12.46
_cell_measurement_theta_min      4.35
_cell_volume                     2611.8(7)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(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  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2432
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        3.80
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.673
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Deep red'
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_description       prisms
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.837
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.012
_refine_ls_goodness_of_fit_obs   1.068
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         2145
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_restrained_S_obs      1.068
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_obs          0.0431
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0545P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1095
_refine_ls_wR_factor_obs         0.0965
_reflns_number_observed          1745
_reflns_number_total             2308
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b101795k.txt
_cod_data_source_block           NL0010
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0545P)^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^)+(0.0545P)^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 
;
_cod_original_cell_volume        2611.7(7)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C28 H30 N2 O2 Al2 Fe'
_cod_database_code               7010659
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.0000 0.35421(4) 0.7500 0.0274(2) Uani 1 d S .
Al Al 0.25161(8) 0.55203(6) 0.66711(6) 0.0309(2) Uani 1 d . .
O1 O 0.2125(2) 0.6577(2) 0.6684(2) 0.0484(6) Uani 1 d . .
C1 C 0.1104(3) 0.6951(2) 0.6415(2) 0.0339(7) Uani 1 d . .
C2 C 0.1065(3) 0.7799(2) 0.6296(3) 0.0441(8) Uani 1 d . .
H2A H 0.1782(3) 0.8108(2) 0.6412(3) 0.053 Uiso 1 calc R .
C3 C 0.0015(3) 0.8204(2) 0.6016(3) 0.0443(8) Uani 1 d . .
H3A H 0.0021(3) 0.8783(2) 0.5928(3) 0.053 Uiso 1 calc R .
C4 C -0.1049(3) 0.7776(2) 0.5860(2) 0.0415(8) Uani 1 d . .
H4A H -0.1772(3) 0.8060(2) 0.5670(2) 0.050 Uiso 1 calc R .
C5 C -0.1051(3) 0.6935(2) 0.5983(2) 0.0356(7) Uani 1 d . .
H5A H -0.1784(3) 0.6642(2) 0.5887(2) 0.043 Uiso 1 calc R .
C6 C 0.0020(3) 0.6501(2) 0.6250(2) 0.0310(6) Uani 1 d . .
C7 C -0.0047(3) 0.5626(2) 0.6316(2) 0.0299(6) Uani 1 d . .
H7A H -0.0821(3) 0.5390(2) 0.6213(2) 0.036 Uiso 1 calc R .
N7 N 0.0838(2) 0.5118(2) 0.6502(2) 0.0290(6) Uani 1 d . .
C8 C -0.0451(3) 0.3826(2) 0.6118(2) 0.0369(7) Uani 1 d . .
H8A H -0.1182(3) 0.4068(2) 0.5858(2) 0.044 Uiso 1 calc R .
C9 C -0.0210(4) 0.2963(2) 0.6221(2) 0.0425(8) Uani 1 d . .
H9A H -0.0752(4) 0.2530(2) 0.6035(2) 0.051 Uiso 1 calc R .
C10 C 0.0979(3) 0.2868(2) 0.6648(3) 0.0422(8) Uani 1 d . .
H10A H 0.1368(3) 0.2360(2) 0.6803(3) 0.051 Uiso 1 calc R .
C11 C 0.1481(3) 0.3653(2) 0.6804(2) 0.0365(7) Uani 1 d . .
H11A H 0.2271(3) 0.3763(2) 0.7082(2) 0.044 Uiso 1 calc R .
C12 C 0.0616(3) 0.4258(2) 0.6479(2) 0.0305(7) Uani 1 d . .
C13 C 0.3229(3) 0.5218(3) 0.5540(2) 0.0454(9) Uani 1 d . .
H13A H 0.2937(21) 0.4674(9) 0.5325(12) 0.068 Uiso 1 calc R .
H13B H 0.4100(3) 0.5202(18) 0.5679(6) 0.068 Uiso 1 calc R .
H13C H 0.3007(22) 0.5626(10) 0.5048(7) 0.068 Uiso 1 calc R .
C14 C 0.3357(3) 0.5228(3) 0.7890(3) 0.0488(9) Uani 1 d . .
H14A H 0.3879(21) 0.4754(12) 0.7818(4) 0.073 Uiso 1 calc R .
H14B H 0.2776(4) 0.5085(19) 0.8323(7) 0.073 Uiso 1 calc R .
H14C H 0.3840(22) 0.5696(7) 0.8141(10) 0.073 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 '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
C8 Fe C8 154.0(2) 2_556 . ?
C8 Fe C11 68.56(15) 2_556 2_556 ?
C8 Fe C11 109.03(15) . 2_556 ?
C8 Fe C11 109.03(15) 2_556 . ?
C8 Fe C11 68.56(15) . . ?
C11 Fe C11 169.9(2) 2_556 . ?
C8 Fe C12 41.13(14) 2_556 2_556 ?
C8 Fe C12 119.85(14) . 2_556 ?
C11 Fe C12 40.72(13) 2_556 2_556 ?
C11 Fe C12 131.19(14) . 2_556 ?
C8 Fe C12 119.85(14) 2_556 . ?
C8 Fe C12 41.13(14) . . ?
C11 Fe C12 131.19(14) 2_556 . ?
C11 Fe C12 40.72(13) . . ?
C12 Fe C12 110.9(2) 2_556 . ?
C8 Fe C10 127.3(2) 2_556 . ?
C8 Fe C10 68.53(15) . . ?
C11 Fe C10 149.27(15) 2_556 . ?
C11 Fe C10 39.99(14) . . ?
C12 Fe C10 167.23(15) 2_556 . ?
C12 Fe C10 68.25(13) . . ?
C8 Fe C10 68.53(15) 2_556 2_556 ?
C8 Fe C10 127.3(2) . 2_556 ?
C11 Fe C10 39.99(14) 2_556 2_556 ?
C11 Fe C10 149.27(15) . 2_556 ?
C12 Fe C10 68.25(13) 2_556 2_556 ?
C12 Fe C10 167.23(15) . 2_556 ?
C10 Fe C10 115.5(2) . 2_556 ?
C8 Fe C9 164.21(15) 2_556 . ?
C8 Fe C9 40.91(15) . . ?
C11 Fe C9 117.3(2) 2_556 . ?
C11 Fe C9 67.8(2) . . ?
C12 Fe C9 152.14(14) 2_556 . ?
C12 Fe C9 68.62(14) . . ?
C10 Fe C9 40.4(2) . . ?
C10 Fe C9 105.8(2) 2_556 . ?
C8 Fe C9 40.91(15) 2_556 2_556 ?
C8 Fe C9 164.21(15) . 2_556 ?
C11 Fe C9 67.80(15) 2_556 2_556 ?
C11 Fe C9 117.26(15) . 2_556 ?
C12 Fe C9 68.62(14) 2_556 2_556 ?
C12 Fe C9 152.14(15) . 2_556 ?
C10 Fe C9 105.83(15) . 2_556 ?
C10 Fe C9 40.4(2) 2_556 2_556 ?
C9 Fe C9 125.5(2) . 2_556 ?
O1 Al C14 108.8(2) . . ?
O1 Al C13 112.2(2) . . ?
C14 Al C13 118.7(2) . . ?
O1 Al N7 94.88(12) . . ?
C14 Al N7 112.88(15) . . ?
C13 Al N7 106.86(15) . . ?
C1 O1 Al 130.6(2) . . ?
O1 C1 C2 120.4(3) . . ?
O1 C1 C6 121.2(3) . . ?
C2 C1 C6 118.4(3) . . ?
C3 C2 C1 121.7(3) . . ?
C2 C3 C4 120.7(3) . . ?
C5 C4 C3 119.4(3) . . ?
C4 C5 C6 121.0(3) . . ?
C5 C6 C1 118.8(3) . . ?
C5 C6 C7 117.7(3) . . ?
C1 C6 C7 123.5(3) . . ?
N7 C7 C6 126.9(3) . . ?
C7 N7 C12 119.4(3) . . ?
C7 N7 Al 121.0(2) . . ?
C12 N7 Al 119.3(2) . . ?
C9 C8 C12 107.4(3) . . ?
C9 C8 Fe 69.9(2) . . ?
C12 C8 Fe 69.7(2) . . ?
C10 C9 C8 108.1(3) . . ?
C10 C9 Fe 69.8(2) . . ?
C8 C9 Fe 69.2(2) . . ?
C11 C10 C9 108.4(3) . . ?
C11 C10 Fe 69.8(2) . . ?
C9 C10 Fe 69.8(2) . . ?
C10 C11 C12 109.0(3) . . ?
C10 C11 Fe 70.2(2) . . ?
C12 C11 Fe 69.8(2) . . ?
N7 C12 C11 124.0(3) . . ?
N7 C12 C8 128.9(3) . . ?
C11 C12 C8 107.1(3) . . ?
N7 C12 Fe 128.0(2) . . ?
C11 C12 Fe 69.5(2) . . ?
C8 C12 Fe 69.1(2) . . ?
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 C8 2.044(3) 2_556 ?
Fe C8 2.044(3) . ?
Fe C11 2.048(3) 2_556 ?
Fe C11 2.048(3) . ?
Fe C12 2.052(3) 2_556 ?
Fe C12 2.052(3) . ?
Fe C10 2.053(3) . ?
Fe C10 2.053(3) 2_556 ?
Fe C9 2.053(3) . ?
Fe C9 2.053(3) 2_556 ?
Al O1 1.773(3) . ?
Al C14 1.952(4) . ?
Al C13 1.953(4) . ?
Al N7 1.990(3) . ?
O1 C1 1.320(4) . ?
C1 C2 1.389(5) . ?
C1 C6 1.421(5) . ?
C2 C3 1.373(5) . ?
C3 C4 1.382(6) . ?
C4 C5 1.379(5) . ?
C5 C6 1.413(5) . ?
C6 C7 1.427(5) . ?
C7 N7 1.299(4) . ?
N7 C12 1.419(4) . ?
C8 C9 1.432(5) . ?
C8 C12 1.439(5) . ?
C9 C10 1.418(6) . ?
C10 C11 1.402(5) . ?
C11 C12 1.427(5) . ?
