#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:29:17 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179113 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/75/4307577.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_4307577
loop_
_publ_author_name
'Wen Zhang'
'Fei Zhao'
'Tao Liu'
'Mei Yuan'
'Zhe-Ming Wang'
'Song Gao'
_publ_section_title
;
Spin Crossover in a Series of Iron(II) Complexes of
2-(2-Alkyl-2H-tetrazol-5-yl)-1,10-phenanthroline: Effects of Alkyl Side
Chain, Solvent, and Anion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2541
_journal_page_last               2555
_journal_paper_doi               10.1021/ic062062h
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C38 H40 B2 F8 Fe N12'
_chemical_formula_weight         894.29
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 126.759(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.2983(6)
_cell_length_b                   12.0762(4)
_cell_length_c                   18.6481(6)
_cell_measurement_reflns_used    14962
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      3.395
_cell_volume                     4203.5(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD (Nonius B. V., 1998)'
_computing_data_reduction
'HKL Denzo (Otwinowski & Minor, 1997) & maXus (Mackay et al., 1998)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.76
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       CCD
_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  0.1473
_diffrn_reflns_av_sigmaI/netI    0.1049
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33988
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.50
_exptl_absorpt_coefficient_mu    0.439
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Blessing, 1995, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         3695
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.1174
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0608P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1217
_reflns_number_gt                1997
_reflns_number_total             3695
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062062hsi20061026_105250_12.cif
_cod_data_source_block           6b
_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_database_code               4307577
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_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 0.5000 0.55418(6) 0.7500 0.0384(3) Uani 1 2 d S . .
N1 N 0.45718(14) 0.4396(2) 0.78169(17) 0.0430(7) Uani 1 1 d . . .
N2 N 0.56944(13) 0.5590(2) 0.87600(16) 0.0391(7) Uani 1 1 d . . .
N3 N 0.56297(13) 0.6716(2) 0.76267(16) 0.0388(7) Uani 1 1 d . . .
N4 N 0.56170(15) 0.7456(3) 0.70940(18) 0.0478(8) Uani 1 1 d . . .
N5 N 0.61245(15) 0.8169(3) 0.7642(2) 0.0528(8) Uani 1 1 d . . .
N6 N 0.64756(15) 0.7953(3) 0.85079(19) 0.0524(8) Uani 1 1 d . . .
C1 C 0.3965(2) 0.3822(3) 0.7318(2) 0.0538(10) Uani 1 1 d . . .
H1 H 0.3676 0.3918 0.6701 0.065 Uiso 1 1 calc R . .
C2 C 0.3746(2) 0.3083(3) 0.7683(3) 0.0655(11) Uani 1 1 d . . .
H2 H 0.3316 0.2703 0.7309 0.079 Uiso 1 1 calc R . .
C3 C 0.4155(2) 0.2910(3) 0.8583(3) 0.0646(11) Uani 1 1 d . . .
H3 H 0.4011 0.2407 0.8825 0.078 Uiso 1 1 calc R . .
C4 C 0.4800(2) 0.3504(3) 0.9144(2) 0.0530(10) Uani 1 1 d . . .
C5 C 0.5281(2) 0.3462(4) 1.0106(3) 0.0693(12) Uani 1 1 d . . .
H5 H 0.5179 0.2975 1.0402 0.083 Uiso 1 1 calc R . .
C6 C 0.5867(2) 0.4091(4) 1.0593(3) 0.0666(12) Uani 1 1 d . . .
H6 H 0.6160 0.4029 1.1213 0.080 Uiso 1 1 calc R . .
C7 C 0.6053(2) 0.4862(3) 1.0176(2) 0.0547(10) Uani 1 1 d . . .
C8 C 0.6616(2) 0.5635(4) 1.0600(2) 0.0646(12) Uani 1 1 d . . .
H8 H 0.6936 0.5645 1.1221 0.078 Uiso 1 1 calc R . .
C9 C 0.67036(18) 0.6378(3) 1.0110(2) 0.0595(11) Uani 1 1 d . . .
H9 H 0.7073 0.6895 1.0395 0.071 Uiso 1 1 calc R . .
C10 C 0.62221(18) 0.6337(3) 0.9170(2) 0.0449(9) Uani 1 1 d . . .
C11 C 0.56040(18) 0.4887(3) 0.9245(2) 0.0441(9) Uani 1 1 d . . .
C12 C 0.49860(19) 0.4225(3) 0.8727(2) 0.0444(9) Uani 1 1 d . . .
C13 C 0.61567(17) 0.7036(3) 0.8482(2) 0.0419(9) Uani 1 1 d . . .
C14 C 0.6295(2) 0.9118(4) 0.7300(3) 0.0717(13) Uani 1 1 d . . .
H14A H 0.6610 0.8872 0.7154 0.086 Uiso 1 1 calc R . .
H14B H 0.6547 0.9675 0.7766 0.086 Uiso 1 1 calc R . .
C15 C 0.5636(3) 0.9625(4) 0.6486(3) 0.0957(16) Uani 1 1 d . . .
H15A H 0.5791 1.0223 0.6291 0.115 Uiso 1 1 calc R . .
H15B H 0.5416 0.9070 0.6017 0.115 Uiso 1 1 calc R . .
C16 C 0.5077(3) 1.0065(4) 0.6537(3) 0.0925(15) Uani 1 1 d . . .
H16A H 0.5294 1.0616 0.7010 0.111 Uiso 1 1 calc R . .
H16B H 0.4911 0.9467 0.6717 0.111 Uiso 1 1 calc R . .
C17 C 0.4434(3) 1.0582(5) 0.5710(3) 0.1076(18) Uani 1 1 d . . .
H17A H 0.4601 1.1166 0.5518 0.129 Uiso 1 1 calc R . .
H17B H 0.4207 1.0025 0.5242 0.129 Uiso 1 1 calc R . .
C18 C 0.3882(4) 1.1054(7) 0.5770(5) 0.176(3) Uani 1 1 d . . .
H18A H 0.3705 1.0458 0.5938 0.211 Uiso 1 1 calc R . .
H18B H 0.4119 1.1578 0.6262 0.211 Uiso 1 1 calc R . .
C19 C 0.3273(4) 1.1600(6) 0.5019(5) 0.199(4) Uani 1 1 d . . .
H19A H 0.2971 1.1860 0.5174 0.299 Uiso 1 1 calc R . .
H19B H 0.3010 1.1090 0.4527 0.299 Uiso 1 1 calc R . .
H19C H 0.3428 1.2216 0.4849 0.299 Uiso 1 1 calc R . .
B1 B 0.7578(3) 0.6103(6) 0.8120(4) 0.096(2) Uani 0.578(10) 1 d PD A 1
F1 F 0.6975(3) 0.5739(6) 0.7881(5) 0.126(3) Uani 0.578(10) 1 d PD A 1
F2 F 0.7689(3) 0.5879(7) 0.7462(4) 0.128(3) Uani 0.578(10) 1 d PD A 1
F3 F 0.7413(5) 0.7274(7) 0.7892(6) 0.110(3) Uani 0.578(10) 1 d PD A 1
F4 F 0.8144(6) 0.6101(13) 0.8846(7) 0.230(8) Uani 0.578(10) 1 d PD A 1
B1' B 0.7578(3) 0.6103(6) 0.8120(4) 0.096(2) Uani 0.422(10) 1 d P A 2
F1' F 0.7479(5) 0.5089(9) 0.7792(6) 0.134(5) Uani 0.422(10) 1 d PDU A 2
F2' F 0.7275(6) 0.5823(8) 0.8640(9) 0.139(4) Uani 0.422(10) 1 d PDU A 2
F3' F 0.8272(5) 0.6251(10) 0.8903(6) 0.080(3) Uani 0.422(10) 1 d PDU A 2
F4' F 0.7248(10) 0.6889(13) 0.7678(11) 0.206(10) Uani 0.422(10) 1 d PDU A 2
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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
N2 Fe1 N2 176.51(18) . 2_656 ?
N2 Fe1 N3 78.79(12) . . ?
N2 Fe1 N3 98.63(11) 2_656 . ?
N2 Fe1 N3 98.63(11) . 2_656 ?
N2 Fe1 N3 78.79(11) 2_656 2_656 ?
N3 Fe1 N3 86.71(15) . 2_656 ?
N2 Fe1 N1 82.00(12) . . ?
N2 Fe1 N1 100.46(11) 2_656 . ?
N3 Fe1 N1 160.64(10) . . ?
N3 Fe1 N1 93.86(11) 2_656 . ?
N2 Fe1 N1 100.46(11) . 2_656 ?
N2 Fe1 N1 82.00(12) 2_656 2_656 ?
N3 Fe1 N1 93.86(11) . 2_656 ?
N3 Fe1 N1 160.64(10) 2_656 2_656 ?
N1 Fe1 N1 91.94(16) . 2_656 ?
C1 N1 C12 116.8(3) . . ?
C1 N1 Fe1 131.7(2) . . ?
C12 N1 Fe1 111.4(2) . . ?
C10 N2 C11 120.1(3) . . ?
C10 N2 Fe1 122.7(2) . . ?
C11 N2 Fe1 117.0(2) . . ?
N4 N3 C13 106.7(3) . . ?
N4 N3 Fe1 136.3(2) . . ?
C13 N3 Fe1 115.7(2) . . ?
N5 N4 N3 104.6(3) . . ?
N4 N5 N6 115.4(3) . . ?
N4 N5 C14 121.3(3) . . ?
N6 N5 C14 123.3(3) . . ?
C13 N6 N5 101.3(3) . . ?
N1 C1 C2 122.6(3) . . ?
C3 C2 C1 120.7(4) . . ?
C2 C3 C4 119.0(4) . . ?
C12 C4 C3 116.9(3) . . ?
C12 C4 C5 116.5(4) . . ?
C3 C4 C5 126.6(4) . . ?
C6 C5 C4 123.0(4) . . ?
C5 C6 C7 121.2(4) . . ?
C11 C7 C8 116.1(4) . . ?
C11 C7 C6 116.3(4) . . ?
C8 C7 C6 127.5(4) . . ?
C9 C8 C7 121.2(3) . . ?
C8 C9 C10 118.6(4) . . ?
N2 C10 C9 120.7(3) . . ?
N2 C10 C13 108.1(3) . . ?
C9 C10 C13 131.1(4) . . ?
N2 C11 C7 123.3(3) . . ?
N2 C11 C12 113.8(3) . . ?
C7 C11 C12 122.8(3) . . ?
N1 C12 C4 123.9(3) . . ?
N1 C12 C11 115.8(3) . . ?
C4 C12 C11 120.2(3) . . ?
N6 C13 N3 112.0(3) . . ?
N6 C13 C10 133.7(3) . . ?
N3 C13 C10 114.2(3) . . ?
N5 C14 C15 112.2(3) . . ?
C16 C15 C14 119.6(4) . . ?
C15 C16 C17 117.7(4) . . ?
C18 C17 C16 117.6(5) . . ?
C19 C18 C17 120.4(6) . . ?
F4 B1 F1 129.4(10) . . ?
F4 B1 F2 109.2(9) . . ?
F1 B1 F2 111.4(6) . . ?
F4 B1 F3 104.6(9) . . ?
F1 B1 F3 100.9(7) . . ?
F2 B1 F3 94.8(6) . . ?
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
Fe1 N2 1.895(2) . ?
Fe1 N2 1.895(2) 2_656 ?
Fe1 N3 1.951(3) . ?
Fe1 N3 1.951(3) 2_656 ?
Fe1 N1 1.991(3) . ?
Fe1 N1 1.991(3) 2_656 ?
N1 C1 1.330(4) . ?
N1 C12 1.376(4) . ?
N2 C10 1.336(4) . ?
N2 C11 1.346(4) . ?
N3 N4 1.323(3) . ?
N3 C13 1.362(4) . ?
N4 N5 1.319(4) . ?
N5 N6 1.327(4) . ?
N5 C14 1.476(4) . ?
N6 C13 1.318(4) . ?
C1 C2 1.393(5) . ?
C2 C3 1.361(5) . ?
C3 C4 1.410(5) . ?
C4 C12 1.397(5) . ?
C4 C5 1.439(5) . ?
C5 C6 1.335(5) . ?
C6 C7 1.436(5) . ?
C7 C11 1.391(4) . ?
C7 C8 1.405(5) . ?
C8 C9 1.380(5) . ?
C9 C10 1.407(4) . ?
C10 C13 1.466(5) . ?
C11 C12 1.408(5) . ?
C14 C15 1.499(5) . ?
C15 C16 1.462(6) . ?
C16 C17 1.499(6) . ?
C17 C18 1.471(8) . ?
C18 C19 1.424(7) . ?
B1 F4 1.197(10) . ?
B1 F1 1.271(8) . ?
B1 F2 1.423(8) . ?
B1 F3 1.461(10) . ?
