#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/67/7036723.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_7036723
loop_
_publ_author_name
'Romero-Morcillo, Tania'
'Valverde-Muñoz, Francisco Javier'
'Piñeiro-López, Lucía'
'Muñoz, M Carmen'
'Romero, Tomás'
'Molina, Pedro'
'Real, José A'
_publ_section_title
;
 Spin crossover in iron(ii) complexes with ferrocene-bearing
 triazole-pyridine ligands.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18911
_journal_page_last               18918
_journal_paper_doi               10.1039/c5dt03084f
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C37 H29 Cl3 Fe3 N10 Se2'
_chemical_formula_weight         1045.52
_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-97
_audit_update_record
;
2015-09-14 deposited with the CCDC.
2015-09-30 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.614(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.8150(3)
_cell_length_b                   15.0288(5)
_cell_length_c                   19.6192(9)
_cell_measurement_reflns_used    2607
_cell_measurement_temperature    275(1)
_cell_measurement_theta_max      20.3100
_cell_measurement_theta_min      3.7600
_cell_volume                     2196.24(16)
_computing_cell_refinement       'HKL DENZO'
_computing_data_collection       COLLECT
_computing_data_reduction        'HKL DENZO and SCALEPACK'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia 1997)'
_computing_publication_material  'WinGX publication routines (Faruguia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      275(1)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_device_type  KappaCCD
_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  0.0790
_diffrn_reflns_av_sigmaI/netI    0.1190
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            19364
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.95
_diffrn_reflns_theta_min         3.48
_exptl_absorpt_coefficient_mu    2.856
_exptl_absorpt_correction_T_max  0.8943
_exptl_absorpt_correction_T_min  0.7632
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Empirical absorption correction:XABS2'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.650
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         5640
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.2059
_refine_ls_R_factor_gt           0.0864
_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)+(0.1301P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2120
_refine_ls_wR_factor_ref         0.2877
_reflns_number_gt                2278
_reflns_number_total             5640
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt03084f2.cif
_cod_data_source_block           compound2_275K
_cod_depositor_comments
'Adding full bibliography for 7036721--7036723.cif.'
_cod_original_cell_volume        2196.24(15)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7036723
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
Cl1 Cl 0.6881(11) 0.5758(5) 1.1378(3) 0.145(3) Uani 0.50 1 d PD
Cl2 Cl 0.7213(14) 0.6873(4) 1.0140(5) 0.178(4) Uani 0.50 1 d PD
Cl3 Cl 0.793(2) 0.5072(6) 1.0186(5) 0.122(5) Uani 0.30 1 d PD
Cl3A Cl 0.618(3) 0.5131(11) 0.9992(8) 0.123(7) Uani 0.20 1 d PD
C19 C 0.724(4) 0.5928(7) 1.0589(7) 0.30(3) Uiso 0.50 1 d PD
Se Se 1.27246(15) 0.70766(6) 1.09934(6) 0.0916(5) Uani 1 1 d .
Fe1 Fe 1.0000 1.0000 1.0000 0.0506(4) Uani 1 2 d S
Fe2 Fe 0.89063(16) 0.85523(8) 1.30095(7) 0.0683(4) Uani 1 1 d .
N1 N 0.7525(8) 0.9398(4) 0.9291(3) 0.0522(14) Uani 1 1 d .
N2 N 0.8391(8) 0.9741(4) 1.0695(4) 0.0550(15) Uani 1 1 d .
N5 N 1.1126(9) 0.8723(4) 1.0288(4) 0.0623(17) Uani 1 1 d .
N3 N 0.8662(8) 0.9808(4) 1.1386(4) 0.0578(16) Uani 1 1 d .
N4 N 0.7300(8) 0.9343(4) 1.1511(4) 0.0568(16) Uani 1 1 d D
C1 C 0.7116(11) 0.9318(5) 0.8597(5) 0.064(2) Uani 1 1 d .
H1 H 0.7906 0.9559 0.8375 0.077 Uiso 1 1 calc R
C2 C 0.5563(11) 0.8892(5) 0.8162(5) 0.068(2) Uani 1 1 d .
H2 H 0.5316 0.8842 0.7669 0.081 Uiso 1 1 calc R
C3 C 0.4422(11) 0.8553(5) 0.8523(5) 0.074(3) Uani 1 1 d .
H3 H 0.3382 0.8257 0.8267 0.089 Uiso 1 1 calc R
C4 C 0.4807(10) 0.8647(5) 0.9260(5) 0.065(2) Uani 1 1 d .
H4 H 0.4031 0.8428 0.9497 0.078 Uiso 1 1 calc R
C5 C 0.6367(10) 0.9073(4) 0.9625(5) 0.0534(19) Uani 1 1 d .
C6 C 0.6886(9) 0.9230(4) 1.0395(4) 0.0510(18) Uani 1 1 d D
C7 C 0.6212(10) 0.8983(5) 1.0919(4) 0.0565(19) Uani 1 1 d .
C8 C 1.1736(11) 0.8073(5) 1.0561(4) 0.0567(19) Uani 1 1 d .
C9 C 0.7248(11) 0.9287(5) 1.2227(5) 0.065(2) Uani 1 1 d .
C10 C 0.6239(12) 0.8641(6) 1.2473(5) 0.074(2) Uani 1 1 d .
H10 H 0.5548 0.8182 1.2210 0.089 Uiso 1 1 calc R
C11 C 0.6510(14) 0.8842(8) 1.3207(6) 0.090(3) Uani 1 1 d .
H11 H 0.5996 0.8540 1.3510 0.108 Uiso 1 1 calc R
C12 C 0.7660(14) 0.9561(7) 1.3396(6) 0.089(3) Uani 1 1 d .
H12 H 0.8047 0.9816 1.3848 0.107 Uiso 1 1 calc R
C13 C 0.8156(12) 0.9848(5) 1.2802(5) 0.069(2) Uani 1 1 d .
H13 H 0.8928 1.0314 1.2789 0.083 Uiso 1 1 calc R
C14 C 1.0533(18) 0.7888(9) 1.2566(8) 0.109(4) Uani 1 1 d .
H14 H 1.0454 0.7914 1.2084 0.131 Uiso 1 1 calc R
C15 C 0.9681(16) 0.7272(7) 1.2885(7) 0.098(3) Uani 1 1 d .
H15 H 0.8947 0.6803 1.2661 0.117 Uiso 1 1 calc R
C16 C 1.0134(16) 0.7491(8) 1.3586(6) 0.095(3) Uani 1 1 d .
H16 H 0.9721 0.7191 1.3921 0.114 Uiso 1 1 calc R
C17 C 1.1263(15) 0.8201(9) 1.3744(7) 0.106(4) Uani 1 1 d .
H17 H 1.1751 0.8457 1.4193 0.127 Uiso 1 1 calc R
C18 C 1.1551(15) 0.8473(8) 1.3114(10) 0.114(4) Uani 1 1 d .
H18 H 1.2267 0.8944 1.3057 0.136 Uiso 1 1 calc R
H7 H 0.517(8) 0.872(6) 1.0867(13) 0.136 Uiso 1 1 d D
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'
Cl Cl 0.1484 0.1585 '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'
Se Se -0.0929 2.2259 '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
Cl3A Cl3 C19 68.3(7) . .
Cl3 Cl3A C19 66.3(7) . .
Cl3 Cl3A Cl3A 157(2) . 3_667
C19 Cl3A Cl3A 114.2(17) . 3_667
Cl2 C19 Cl3 111.0(7) . .
Cl2 C19 Cl1 129.7(8) . .
Cl3 C19 Cl1 119.1(8) . .
Cl2 C19 Cl3A 108.0(11) . .
Cl3 C19 Cl3A 45.5(8) . .
Cl1 C19 Cl3A 110.1(10) . .
N1 Fe1 N1 180.000(1) 3_777 .
N2 Fe1 N1 104.1(2) 3_777 .
N2 Fe1 N1 75.9(2) . .
N2 Fe1 N1 75.9(2) 3_777 3_777
N2 Fe1 N1 104.1(2) . 3_777
N5 Fe1 N1 90.6(2) 3_777 3_777
N5 Fe1 N1 89.4(2) . 3_777
N5 Fe1 N1 89.4(2) 3_777 .
N5 Fe1 N1 90.6(2) . .
N2 Fe1 N2 180.000(2) 3_777 .
N5 Fe1 N2 86.7(2) 3_777 3_777
N5 Fe1 N2 93.3(2) . 3_777
N5 Fe1 N2 93.3(2) 3_777 .
N5 Fe1 N2 86.7(2) . .
N5 Fe1 N5 180.000(4) 3_777 .
C9 Fe2 C10 41.2(3) . .
C9 Fe2 C11 67.5(4) . .
C9 Fe2 C12 67.1(4) . .
C9 Fe2 C13 40.9(3) . .
C14 Fe2 C9 106.8(4) . .
C9 Fe2 C15 124.6(5) . .
C9 Fe2 C16 161.2(5) . .
C9 Fe2 C17 156.7(5) . .
C9 Fe2 C18 120.9(5) . .
C10 Fe2 C11 40.5(4) . .
C10 Fe2 C12 67.6(4) . .
C10 Fe2 C13 69.3(4) . .
C14 Fe2 C10 119.5(5) . .
C10 Fe2 C15 107.0(5) . .
C16 Fe2 C10 125.4(5) . .
C17 Fe2 C10 161.6(5) . .
C18 Fe2 C10 156.0(6) . .
C12 Fe2 C11 39.0(4) . .
C13 Fe2 C11 67.3(4) . .
C14 Fe2 C11 155.8(6) . .
C15 Fe2 C11 122.4(5) . .
C16 Fe2 C11 111.4(5) . .
C17 Fe2 C11 126.7(5) . .
C18 Fe2 C11 161.8(6) . .
C13 Fe2 C12 39.9(3) . .
C14 Fe2 C12 162.4(5) . .
C15 Fe2 C12 156.9(5) . .
C16 Fe2 C12 124.8(5) . .
C17 Fe2 C12 110.9(5) . .
C18 Fe2 C12 126.0(6) . .
C14 Fe2 C13 124.7(5) . .
C13 Fe2 C15 161.5(5) . .
C16 Fe2 C13 157.5(5) . .
C17 Fe2 C13 122.2(5) . .
C18 Fe2 C13 107.5(4) . .
C14 Fe2 C15 40.1(5) . .
C14 Fe2 C16 66.1(5) . .
C14 Fe2 C17 67.8(5) . .
C14 Fe2 C18 41.5(5) . .
C16 Fe2 C15 38.8(4) . .
C17 Fe2 C15 66.7(5) . .
C18 Fe2 C15 68.1(5) . .
C16 Fe2 C17 39.2(4) . .
C18 Fe2 C16 66.3(5) . .
C18 Fe2 C17 39.9(5) . .
C1 N1 C5 118.8(7) . .
C1 N1 Fe1 125.8(5) . .
C5 N1 Fe1 115.4(5) . .
N3 N2 C6 109.6(6) . .
N3 N2 Fe1 134.3(5) . .
C6 N2 Fe1 114.6(5) . .
C8 N5 Fe1 168.1(7) . .
N2 N3 N4 104.9(6) . .
C7 N4 N3 112.4(7) . .
C7 N4 C9 129.6(7) . .
N3 N4 C9 117.9(7) . .
N1 C1 C2 124.5(8) . .
N1 C1 H1 117.7 . .
C2 C1 H1 117.7 . .
C3 C2 C1 115.2(8) . .
C3 C2 H2 122.4 . .
C1 C2 H2 122.4 . .
C4 C3 C2 121.4(8) . .
C4 C3 H3 119.3 . .
C2 C3 H3 119.3 . .
C5 C4 C3 118.0(8) . .
C5 C4 H4 121.0 . .
C3 C4 H4 121.0 . .
N1 C5 C4 122.2(8) . .
N1 C5 C6 115.1(7) . .
C4 C5 C6 122.7(7) . .
C7 C6 N2 108.0(7) . .
C7 C6 C5 134.2(7) . .
N2 C6 C5 117.8(7) . .
N4 C7 C6 105.1(6) . .
N4 C7 H7 127.3(15) . .
C6 C7 H7 126.7(15) . .
N5 C8 Se 178.8(8) . .
C13 C9 C10 109.3(8) . .
C13 C9 N4 126.6(8) . .
C10 C9 N4 124.1(8) . .
C13 C9 Fe2 70.5(5) . .
C10 C9 Fe2 70.2(5) . .
N4 C9 Fe2 125.6(5) . .
C11 C10 C9 105.6(9) . .
C11 C10 Fe2 71.1(6) . .
C9 C10 Fe2 68.6(5) . .
C11 C10 H10 127.2 . .
C9 C10 H10 127.2 . .
Fe2 C10 H10 124.8 . .
C12 C11 C10 108.8(9) . .
C12 C11 Fe2 70.3(6) . .
C10 C11 Fe2 68.4(5) . .
C12 C11 H11 125.6 . .
C10 C11 H11 125.6 . .
Fe2 C11 H11 127.3 . .
C11 C12 C13 109.8(10) . .
C11 C12 Fe2 70.7(6) . .
C13 C12 Fe2 69.0(5) . .
C11 C12 H12 125.1 . .
C13 C12 H12 125.1 . .
Fe2 C12 H12 126.8 . .
C12 C13 C9 106.3(9) . .
C12 C13 Fe2 71.1(5) . .
C9 C13 Fe2 68.6(5) . .
C12 C13 H13 126.8 . .
C9 C13 H13 126.8 . .
Fe2 C13 H13 125.1 . .
C15 C14 C18 107.7(12) . .
C15 C14 Fe2 71.6(6) . .
C18 C14 Fe2 69.5(7) . .
C15 C14 H14 126.1 . .
C18 C14 H14 126.1 . .
Fe2 C14 H14 124.3 . .
C16 C15 C14 106.3(12) . .
C16 C15 Fe2 69.3(6) . .
C14 C15 Fe2 68.2(6) . .
C16 C15 H15 126.9 . .
C14 C15 H15 126.9 . .
Fe2 C15 H15 127.1 . .
C15 C16 C17 112.0(11) . .
C15 C16 Fe2 71.9(6) . .
C17 C16 Fe2 71.0(6) . .
C15 C16 H16 124.0 . .
C17 C16 H16 124.0 . .
Fe2 C16 H16 124.7 . .
C16 C17 C18 107.3(12) . .
C16 C17 Fe2 69.9(6) . .
C18 C17 Fe2 69.4(7) . .
C16 C17 H17 126.3 . .
C18 C17 H17 126.3 . .
Fe2 C17 H17 126.0 . .
C17 C18 C14 106.6(11) . .
C17 C18 Fe2 70.7(7) . .
C14 C18 Fe2 68.9(6) . .
C17 C18 H18 126.7 . .
C14 C18 H18 126.7 . .
Fe2 C18 H18 125.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 C19 1.676(9) .
Cl2 C19 1.668(9) .
Cl3 Cl3A 1.31(2) .
Cl3 C19 1.680(9) .
Cl3A C19 1.705(10) .
Cl3A Cl3A 1.89(4) 3_667
Se C8 1.778(8) .
Fe1 N1 2.206(6) 3_777
Fe1 N1 2.206(6) .
Fe1 N2 2.152(6) 3_777
Fe1 N2 2.152(6) .
Fe1 N5 2.116(6) 3_777
Fe1 N5 2.116(6) .
Fe2 C9 2.013(8) .
Fe2 C10 2.035(9) .
Fe2 C11 2.071(10) .
Fe2 C12 2.066(10) .
Fe2 C13 2.039(8) .
Fe2 C14 2.009(10) .
Fe2 C15 2.054(10) .
Fe2 C16 2.022(10) .
Fe2 C17 2.035(11) .
Fe2 C18 2.018(11) .
N1 C1 1.307(10) .
N1 C5 1.358(9) .
N2 N3 1.311(8) .
N2 C6 1.379(9) .
N5 C8 1.145(9) .
N3 N4 1.357(8) .
N4 C7 1.330(10) .
N4 C9 1.420(10) .
C1 C2 1.408(11) .
C1 H1 0.9300 .
C2 C3 1.392(12) .
C2 H2 0.9300 .
C3 C4 1.391(12) .
C3 H3 0.9300 .
C4 C5 1.371(10) .
C4 H4 0.9300 .
C5 C6 1.461(11) .
C6 C7 1.341(10) .
C7 H7 0.886(14) .
C9 C13 1.415(12) .
C9 C10 1.424(12) .
C10 C11 1.423(13) .
C10 H10 0.9300 .
C11 C12 1.382(14) .
C11 H11 0.9300 .
C12 C13 1.401(12) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 C15 1.395(15) .
C14 C18 1.428(17) .
C14 H14 0.9300 .
C15 C16 1.353(14) .
C15 H15 0.9300 .
C16 C17 1.360(15) .
C16 H16 0.9300 .
C17 C18 1.384(16) .
C17 H17 0.9300 .
C18 H18 0.9300 .
