#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/23/7052373.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_7052373
loop_
_publ_author_name
'Genre, Caroline'
'Matouzenko, Galina S.'
'Jeanneau, Erwann'
'Luneau, Dominique'
_publ_section_title
;
 A spin-crossover iron(ii) coordination polymer with the
 8-aminoquinoline ligand: synthesis, crystal structure and magnetic
 properties of [Fe(aqin)2(4,4?-bpy)](ClO4)2?2EtOH (aqin =
 8-aminoquinoline, 4,4?-bpy = 4,4?-bipyridyl)
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1669
_journal_paper_doi               10.1039/b608679a
_journal_volume                  30
_journal_year                    2006
_chemical_formula_moiety         'C28 H24 Cl2 Fe1 N6 O8'
_chemical_formula_sum            'C28 H24 Cl2 Fe N6 O8'
_chemical_formula_weight         699.29
_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
_audit_creation_date             06-01-13
_audit_creation_method           CRYSTALS_ver_12.82
_cell_angle_alpha                90
_cell_angle_beta                 133.306(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.531(5)
_cell_length_b                   11.147(5)
_cell_length_c                   17.686(5)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    150
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     3519(2)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT. Nonius (1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4169
_diffrn_reflns_theta_full        27.379
_diffrn_reflns_theta_max         27.938
_diffrn_reflns_theta_min         2.154
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_T_max  0.9689
_exptl_absorpt_correction_T_min  0.9689
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_description       block
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.23
_refine_diff_density_min         -0.84
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         1725
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.1995
_refine_ls_R_factor_gt           0.1275
_refine_ls_shift/su_max          0.000143
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
1.00 0.421 0.449 -0.616E-01
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2011
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1364
_reflns_limit_h_max              23
_reflns_limit_h_min              -32
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                1725
_reflns_number_total             4169
_reflns_threshold_expression     I>3.00u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.1068(8)
_oxford_structure_analysis_title 'import in C 2/c'
_cod_data_source_file            b608679a.txt
_cod_data_source_block           CRYSTALS_cif_80K
_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      'C 1 2/c 1 '
_cod_original_formula_sum        'C28 H24 Cl2 Fe1 N6 O8'
_cod_database_code               7052373
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-x+1/2,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Fe1 Fe 0.5000 0.28995(19) 0.7500 0.0330 1.0000 Uani S T . . . .
Cl1 Cl 0.74503(19) -0.0194(3) 1.0840(3) 0.0583 1.0000 Uani . . . . . .
O2 O 0.7539(7) 0.0882(9) 1.0491(9) 0.0893 1.0000 Uani . . . . . .
N4 N 0.5000 -0.5302(11) 0.7500 0.0410 1.0000 Uani S T . . . .
O4 O 0.6855(5) -0.0043(9) 1.0825(7) 0.0677 1.0000 Uani . . . . . .
C8 C 0.4422(10) 0.3103(10) 0.8457(12) 0.0582 1.0000 Uani . U . . . .
C3 C 0.6326(12) 0.3336(12) 1.1094(14) 0.0839 1.0000 Uani . U . . . .
N1 N 0.5608(7) 0.2979(8) 0.9003(8) 0.0496 1.0000 Uani . . . . . .
C14 C 0.4358(7) -0.3425(10) 0.6782(9) 0.0440 1.0000 Uani . . . . . .
C13 C 0.5000 -0.2806(14) 0.7500 0.0421 1.0000 Uani S T . . . .
C9 C 0.5176(10) 0.3150(9) 0.9245(12) 0.0627 1.0000 Uani . U . . . .
N2 N 0.4131(6) 0.2846(9) 0.7440(8) 0.0517 1.0000 Uani . . . . . .
C4 C 0.5528(11) 0.3332(11) 1.0283(13) 0.0718 1.0000 Uani . U . . . .
C15 C 0.4379(7) -0.4653(10) 0.6811(9) 0.0410 1.0000 Uani . . . . . .
N3 N 0.5000 0.1088(10) 0.7500 0.0336 1.0000 Uani S T . . . .
C1 C 0.6344(11) 0.2960(12) 0.9767(13) 0.0751 1.0000 Uani . U . . . .
C11 C 0.4541(8) -0.0805(11) 0.6584(9) 0.0614 1.0000 Uani . . . . . .
C5 C 0.4986(11) 0.3539(11) 1.0393(13) 0.0700 1.0000 Uani . U . . . .
C12 C 0.5000 -0.1441(11) 0.7500 0.0266 1.0000 Uani S T . . . .
C10 C 0.4576(8) 0.0424(12) 0.6652(10) 0.0622 1.0000 Uani . . . . . .
C6 C 0.4270(12) 0.3434(13) 0.9617(15) 0.0821 1.0000 Uani . U . . . .
C7 C 0.3958(10) 0.3273(12) 0.8615(14) 0.0722 1.0000 Uani . U . . . .
O1 O 0.8130(7) -0.0455(18) 1.1836(12) 0.1570 1.0000 Uani . . . . . .
O3 O 0.7295(9) -0.1113(15) 1.0170(17) 0.1759 1.0000 Uani . . . . . .
C2 C 0.6710(12) 0.3168(11) 1.0825(14) 0.0865 1.0000 Uani . U . . . .
H31 H 0.6566 0.3443 1.1787 0.0939 1.0000 Uiso R . . . . .
H141 H 0.3907 -0.3020 0.6263 0.0611 1.0000 Uiso R . . . . .
H151 H 0.3938 -0.5081 0.6328 0.0472 1.0000 Uiso R . . . . .
H11 H 0.6639 0.2842 0.9617 0.0751 1.0000 Uiso R . . . . .
H111 H 0.4241 -0.1190 0.5948 0.0881 1.0000 Uiso R . . . . .
H51 H 0.5181 0.3702 1.1056 0.1540 1.0000 Uiso R . . . . .
H101 H 0.4275 0.0825 0.6019 0.0701 1.0000 Uiso R . . . . .
H61 H 0.3947 0.3505 0.9719 0.1620 1.0000 Uiso R . . . . .
H71 H 0.3441 0.3264 0.8063 0.1481 1.0000 Uiso R . . . . .
H201 H 0.7233 0.3198 1.1343 0.0741 1.0000 Uiso R . . . . .
H21 H 0.3750 0.3464 0.6934 0.0595 1.0000 Uiso R . . . . .
H22 H 0.3893 0.2034 0.7208 0.0595 1.0000 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Fe 0.3463 0.8444 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805
1.0369 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 5_656 Fe1 . N4 5_666 91.6(3) yes
N2 5_656 Fe1 . N1 5_656 82.5(5) yes
N4 5_666 Fe1 . N1 5_656 87.4(3) yes
N2 5_656 Fe1 . N1 . 97.6(5) yes
N4 5_666 Fe1 . N1 . 87.4(3) yes
N1 5_656 Fe1 . N1 . 174.8(5) yes
N2 5_656 Fe1 . N2 . 176.7(6) yes
N4 5_666 Fe1 . N2 . 91.6(3) yes
N1 5_656 Fe1 . N2 . 97.6(5) yes
N1 . Fe1 . N2 . 82.5(5) yes
N2 5_656 Fe1 . N3 . 88.4(3) yes
N4 5_666 Fe1 . N3 . 179.994 yes
N1 5_656 Fe1 . N3 . 92.6(3) yes
N1 . Fe1 . N3 . 92.6(3) yes
N2 . Fe1 . N3 . 88.4(3) yes
O2 . Cl1 . O4 . 110.1(6) yes
O2 . Cl1 . O1 . 108.4(9) yes
O4 . Cl1 . O1 . 111.3(7) yes
O2 . Cl1 . O3 . 106.3(11) yes
O4 . Cl1 . O3 . 112.3(8) yes
O1 . Cl1 . O3 . 108.1(12) yes
Fe1 1_545 N4 . C15 5_656 122.8(7) yes
Fe1 1_545 N4 . C15 . 122.8(7) yes
C15 5_656 N4 . C15 . 114.4(14) yes
C9 . C8 . N2 . 116.9(11) yes
C9 . C8 . C7 . 122.0(13) yes
N2 . C8 . C7 . 121.1(15) yes
C4 . C3 . C28 . 117.5(16) yes
C4 . C3 . H31 . 121.0 no
C2 . C3 . H31 . 121.5 no
Fe1 . N1 . C9 . 112.8(10) yes
Fe1 . N1 . C1 . 128.5(10) yes
C12 . N1 . C1 . 118.6(12) yes
C13 . C14 . C15 . 119.0(13) yes
C13 . C14 . H141 . 120.4 no
C15 . C14 . H141 . 120.5 no
C14 5_656 C13 . C14 . 118.6(16) yes
C14 5_656 C13 . C12 . 120.7(8) yes
C14 . C13 . C12 . 120.7(8) yes
N1 . C9 . C8 . 117.8(12) yes
N1 . C9 . C4 . 120.1(16) yes
C8 . C9 . C4 . 122.1(14) yes
C8 . N2 . Fe1 . 108.7(9) yes
C8 . N2 . H21 . 110.0 no
Fe1 . N2 . H21 . 108.8 no
C8 . N2 . H22 . 110.1 no
Fe1 . N2 . H22 . 109.7 no
H21 . N2 . H22 . 109.5 no
C3 . C4 . C9 . 120.1(15) yes
C3 . C4 . C5 . 127.0(14) yes
C9 . C1 . C5 . 112.9(16) yes
C14 . C15 . N4 . 124.5(12) yes
C14 . C15 . H151 . 119.3 no
N4 . C15 . H151 . 116.2 no
Fe1 . N3 . C10 5_656 124.1(7) yes
Fe1 . N3 . C10 . 124.1(7) yes
C10 5_656 N3 . C10 . 111.7(14) yes
N1 . C1 . C2 . 121.9(16) yes
N1 . C1 . H11 . 119.5 no
C2 . C1 . H11 . 118.6 no
C12 . C11 . C10 . 117.4(11) yes
C12 . C11 . H111 . 121.3 no
C10 . C11 . H111 . 121.2 no
C4 . C5 . C6 . 122.0(14) yes
C4 . C5 . H51 . 117.4 no
C6 . C5 . H51 . 120.5 no
C13 . C12 . C11 . 121.0(7) yes
C13 . C12 . C11 5_656 121.0(7) yes
C11 . C12 . C11 5_656 117.9(13) yes
C11 . C10 . N3 . 127.8(12) yes
C11 . C10 . H101 . 115.1 no
N3 . C10 . H101 . 117.1 no
C5 . C6 . C7 . 122.1(16) yes
C5 . C6 . H61 . 120.2 no
C7 . C6 . H61 . 117.7 no
C6 . C7 . C8 . 118.5(17) yes
C6 . C7 . H71 . 120.5 no
C8 . C7 . H71 . 121.0 no
C1 . C2 . C3 . 121.8(19) yes
C1 . C2 . H201 . 119.7 no
C3 . C2 . H201 . 118.6 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 . N2 5_656 2.062(10) yes
Fe1 . N4 5_666 2.005(13) yes
Fe1 . N1 5_656 1.964(9) yes
Fe1 . N1 . 1.964(9) yes
Fe1 . N2 . 2.062(10) yes
Fe1 . N3 . 2.020(12) yes
Cl1 . O2 . 1.432(10) yes
Cl1 . O4 . 1.454(10) yes
Cl1 . O1 . 1.393(12) yes
Cl1 . O3 . 1.406(15) yes
N4 . C15 5_656 1.335(14) yes
N4 . C15 . 1.335(14) yes
C8 . C9 . 1.35(2) yes
C8 . N2 . 1.436(15) yes
C8 . C7 . 1.359(18) yes
C3 . C4 . 1.43(2) yes
C3 . C2 . 1.33(2) yes
C3 . H31 . 0.934 no
N1 . C9 . 1.403(17) yes
N1 . C1 . 1.32(2) yes
C14 . C13 . 1.352(14) yes
C14 . C15 . 1.370(15) yes
C14 . H141 . 0.937 no
C13 . C12 . 1.521(18) yes
C9 . C4 . 1.409(19) yes
N2 . H21 . 1.000 no
N2 . H22 . 1.000 no
C4 . C5 . 1.49(2) yes
C15 . H151 . 0.928 no
N3 . C10 5_656 1.318(14) yes
N3 . C10 . 1.318(14) yes
C1 . C2 . 1.43(2) yes
C1 . H11 . 0.936 no
C11 . C12 . 1.375(14) yes
C11 . C10 . 1.373(17) yes
C11 . H111 . 0.926 no
C5 . C6 . 1.29(2) yes
C5 . H51 . 0.930 no
C10 . H101 . 0.930 no
C6 . C7 . 1.38(2) yes
C6 . H61 . 0.931 no
C7 . H71 . 0.929 no
C2 . H201 . 0.935 no
