#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:29:17 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179113 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/75/4307576.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_4307576
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 Cl2 Fe N12 O8'
_chemical_formula_weight         919.57
_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                 126.857(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.5373(6)
_cell_length_b                   12.1628(5)
_cell_length_c                   18.6877(6)
_cell_measurement_reflns_used    45996
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.395
_cell_volume                     4280.6(3)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1090
_diffrn_reflns_av_sigmaI/netI    0.0925
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            41843
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.46
_exptl_absorpt_coefficient_mu    0.542
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Blessing, 1995, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         4894
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.1293
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0743P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1376
_reflns_number_gt                2457
_reflns_number_total             4894
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062062hsi20061026_105250_11.cif
_cod_data_source_block           6a
_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_cell_volume        4280.6(2)
_cod_database_code               4307576
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 0.55728(5) 0.2500 0.0398(2) Uani 1 2 d S . .
Cl1 Cl 0.75964(6) 0.60765(11) 0.31942(9) 0.0956(4) Uani 1 1 d D . .
N1 N 0.45801(12) 0.44329(19) 0.28221(15) 0.0445(6) Uani 1 1 d . . .
N2 N 0.56957(11) 0.56147(19) 0.37582(14) 0.0405(5) Uani 1 1 d . . .
N3 N 0.56225(12) 0.67410(19) 0.26233(15) 0.0428(6) Uani 1 1 d . . .
N4 N 0.56074(13) 0.7470(2) 0.20894(16) 0.0501(6) Uani 1 1 d . . .
N5 N 0.61089(13) 0.8182(2) 0.26332(18) 0.0561(7) Uani 1 1 d . . .
N6 N 0.64626(13) 0.7964(2) 0.35009(18) 0.0560(7) Uani 1 1 d . . .
C1 C 0.39759(17) 0.3858(3) 0.2326(2) 0.0562(8) Uani 1 1 d . . .
H1 H 0.3683 0.3958 0.1709 0.067 Uiso 1 1 calc R . .
C2 C 0.37706(19) 0.3122(3) 0.2694(2) 0.0681(10) Uani 1 1 d . . .
H2 H 0.3347 0.2737 0.2322 0.082 Uiso 1 1 calc R . .
C3 C 0.4179(2) 0.2949(3) 0.3597(3) 0.0675(10) Uani 1 1 d . . .
H3 H 0.4036 0.2454 0.3839 0.081 Uiso 1 1 calc R . .
C4 C 0.48208(18) 0.3534(3) 0.4153(2) 0.0582(8) Uani 1 1 d . . .
C12 C 0.49894(16) 0.4260(2) 0.37243(19) 0.0458(7) Uani 1 1 d . . .
C11 C 0.56075(15) 0.4920(2) 0.42431(18) 0.0463(7) Uani 1 1 d . . .
C10 C 0.62182(15) 0.6364(3) 0.41670(18) 0.0469(7) Uani 1 1 d . . .
C13 C 0.61479(14) 0.7052(2) 0.34773(18) 0.0460(7) Uani 1 1 d . . .
C5 C 0.5292(2) 0.3493(3) 0.5105(2) 0.0710(10) Uani 1 1 d . . .
H5 H 0.5191 0.3006 0.5400 0.085 Uiso 1 1 calc R . .
C14 C 0.6276(2) 0.9121(3) 0.2291(3) 0.0756(11) Uani 1 1 d . . .
H14A H 0.6588 0.8875 0.2146 0.091 Uiso 1 1 calc R . .
H14B H 0.6527 0.9674 0.2755 0.091 Uiso 1 1 calc R . .
C9 C 0.67018(16) 0.6396(3) 0.5103(2) 0.0634(9) Uani 1 1 d . . .
H9 H 0.7071 0.6903 0.5387 0.076 Uiso 1 1 calc R . .
C6 C 0.5875(2) 0.4128(3) 0.5597(2) 0.0714(10) Uani 1 1 d . . .
H6 H 0.6164 0.4074 0.6217 0.086 Uiso 1 1 calc R . .
C8 C 0.66180(18) 0.5655(3) 0.5597(2) 0.0684(10) Uani 1 1 d . . .
H8 H 0.6937 0.5664 0.6217 0.082 Uiso 1 1 calc R . .
C18 C 0.3920(4) 1.1109(6) 0.0812(5) 0.179(3) Uani 1 1 d . . .
H18A H 0.3738 1.0516 0.0968 0.214 Uiso 1 1 calc R . .
H18B H 0.4165 1.1613 0.1315 0.214 Uiso 1 1 calc R . .
C19 C 0.3318(3) 1.1686(6) 0.0063(5) 0.201(3) Uani 1 1 d . . .
H19A H 0.3462 1.2410 0.0026 0.301 Uiso 1 1 calc R . .
H19B H 0.2953 1.1741 0.0143 0.301 Uiso 1 1 calc R . .
H19C H 0.3140 1.1291 -0.0478 0.301 Uiso 1 1 calc R . .
C17 C 0.4449(2) 1.0639(4) 0.0727(3) 0.1090(15) Uani 1 1 d . . .
H17A H 0.4622 1.1222 0.0549 0.131 Uiso 1 1 calc R . .
H17B H 0.4212 1.0105 0.0244 0.131 Uiso 1 1 calc R . .
C7 C 0.60575(17) 0.4888(3) 0.51740(19) 0.0560(8) Uani 1 1 d . . .
C16 C 0.5080(2) 1.0087(4) 0.1538(3) 0.1043(14) Uani 1 1 d . . .
H16A H 0.5309 1.0618 0.2023 0.125 Uiso 1 1 calc R . .
H16B H 0.4906 0.9497 0.1708 0.125 Uiso 1 1 calc R . .
C15 C 0.5622(2) 0.9629(4) 0.1472(3) 0.1049(15) Uani 1 1 d . . .
H15A H 0.5777 1.0213 0.1271 0.126 Uiso 1 1 calc R . .
H15B H 0.5396 0.9074 0.1006 0.126 Uiso 1 1 calc R . .
O1 O 0.7227(9) 0.6877(12) 0.2712(9) 0.245(11) Uani 0.497(8) 1 d PD A 1
O2 O 0.8308(5) 0.6141(14) 0.3854(9) 0.154(7) Uani 0.497(8) 1 d PD A 1
O3 O 0.7477(4) 0.4987(6) 0.2845(5) 0.128(3) Uani 0.497(8) 1 d PD A 1
O4 O 0.7337(5) 0.5825(6) 0.3790(8) 0.136(4) Uani 0.497(8) 1 d PD A 1
O1' O 0.7703(4) 0.5837(9) 0.2500(5) 0.150(5) Uani 0.503(8) 1 d PD A 2
O2' O 0.6980(4) 0.5705(8) 0.2923(7) 0.133(4) Uani 0.503(8) 1 d PD A 2
O3' O 0.7405(6) 0.7273(8) 0.2903(7) 0.111(3) Uani 0.503(8) 1 d PD A 2
O4' O 0.8208(5) 0.6211(11) 0.3971(7) 0.128(5) Uani 0.503(8) 1 d PD 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'
O O 0.0106 0.0060 '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'
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 176.92(14) . 2_655 ?
N2 Fe1 N3 78.77(9) . . ?
N2 Fe1 N3 98.95(9) 2_655 . ?
N2 Fe1 N3 98.95(9) . 2_655 ?
N2 Fe1 N3 78.77(9) 2_655 2_655 ?
N3 Fe1 N3 86.64(13) . 2_655 ?
N2 Fe1 N1 81.95(9) . . ?
N2 Fe1 N1 100.21(9) 2_655 . ?
N3 Fe1 N1 160.57(9) . . ?
N3 Fe1 N1 93.95(9) 2_655 . ?
N2 Fe1 N1 100.21(9) . 2_655 ?
N2 Fe1 N1 81.95(9) 2_655 2_655 ?
N3 Fe1 N1 93.95(9) . 2_655 ?
N3 Fe1 N1 160.57(9) 2_655 2_655 ?
N1 Fe1 N1 91.88(13) . 2_655 ?
O1 Cl1 O2' 81.9(9) . . ?
O1 Cl1 O4' 121.9(11) . . ?
O2' Cl1 O4' 135.0(8) . . ?
O1 Cl1 O2 123.4(11) . . ?
O2' Cl1 O2 148.6(8) . . ?
O4' Cl1 O2 17.8(11) . . ?
O1 Cl1 O3 122.0(8) . . ?
O2' Cl1 O3 68.4(5) . . ?
O4' Cl1 O3 114.1(7) . . ?
O2 Cl1 O3 105.3(7) . . ?
O1 Cl1 O1' 86.1(8) . . ?
O2' Cl1 O1' 108.9(5) . . ?
O4' Cl1 O1' 110.1(7) . . ?
O2 Cl1 O1' 92.4(7) . . ?
O3 Cl1 O1' 60.7(4) . . ?
O1 Cl1 O3' 22.2(11) . . ?
O2' Cl1 O3' 99.9(5) . . ?
O4' Cl1 O3' 99.8(7) . . ?
O2 Cl1 O3' 102.0(9) . . ?
O3 Cl1 O3' 141.9(5) . . ?
O1' Cl1 O3' 92.5(5) . . ?
O1 Cl1 O4 105.2(8) . . ?
O2' Cl1 O4 52.9(4) . . ?
O4' Cl1 O4 82.9(8) . . ?
O2 Cl1 O4 99.1(7) . . ?
O3 Cl1 O4 95.1(4) . . ?
O1' Cl1 O4 155.4(5) . . ?
O3' Cl1 O4 106.2(4) . . ?
C1 N1 C12 116.4(2) . . ?
C1 N1 Fe1 131.9(2) . . ?
C12 N1 Fe1 111.66(18) . . ?
C10 N2 C11 120.2(2) . . ?
C10 N2 Fe1 122.64(19) . . ?
C11 N2 Fe1 116.86(19) . . ?
N4 N3 C13 107.0(2) . . ?
N4 N3 Fe1 136.20(19) . . ?
C13 N3 Fe1 115.50(18) . . ?
N5 N4 N3 104.7(2) . . ?
N4 N5 N6 115.1(2) . . ?
N4 N5 C14 121.5(3) . . ?
N6 N5 C14 123.3(3) . . ?
C13 N6 N5 101.4(2) . . ?
N1 C1 C2 122.5(3) . . ?
C3 C2 C1 121.2(3) . . ?
C2 C3 C4 118.8(3) . . ?
C12 C4 C3 116.3(3) . . ?
C12 C4 C5 117.5(3) . . ?
C3 C4 C5 126.1(3) . . ?
N1 C12 C4 124.8(3) . . ?
N1 C12 C11 115.6(2) . . ?
C4 C12 C11 119.5(3) . . ?
N2 C11 C7 123.4(3) . . ?
N2 C11 C12 113.9(2) . . ?
C7 C11 C12 122.6(3) . . ?
N2 C10 C9 120.6(3) . . ?
N2 C10 C13 107.9(2) . . ?
C9 C10 C13 131.5(3) . . ?
N6 C13 N3 111.7(3) . . ?
N6 C13 C10 133.5(3) . . ?
N3 C13 C10 114.7(3) . . ?
C6 C5 C4 122.9(3) . . ?
N5 C14 C15 112.6(3) . . ?
C8 C9 C10 118.6(3) . . ?
C5 C6 C7 120.8(3) . . ?
C9 C8 C7 121.1(3) . . ?
C19 C18 C17 119.3(6) . . ?
C18 C17 C16 117.1(5) . . ?
C11 C7 C8 115.9(3) . . ?
C11 C7 C6 116.7(3) . . ?
C8 C7 C6 127.3(3) . . ?
C15 C16 C17 117.9(4) . . ?
C16 C15 C14 118.8(4) . . ?
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 1.896(2) . ?
Fe1 N2 1.896(2) 2_655 ?
Fe1 N3 1.953(2) . ?
Fe1 N3 1.953(2) 2_655 ?
Fe1 N1 1.994(2) . ?
Fe1 N1 1.994(2) 2_655 ?
Cl1 O1 1.256(10) . ?
Cl1 O2' 1.297(6) . ?
Cl1 O4' 1.303(8) . ?
Cl1 O2 1.362(9) . ?
Cl1 O3 1.429(6) . ?
Cl1 O1' 1.490(7) . ?
Cl1 O3' 1.524(9) . ?
Cl1 O4 1.587(7) . ?
N1 C1 1.338(4) . ?
N1 C12 1.366(3) . ?
N2 C10 1.341(3) . ?
N2 C11 1.343(3) . ?
N3 N4 1.319(3) . ?
N3 C13 1.361(3) . ?
N4 N5 1.318(3) . ?
N5 N6 1.332(3) . ?
N5 C14 1.473(4) . ?
N6 C13 1.319(4) . ?
C1 C2 1.382(4) . ?
C2 C3 1.366(4) . ?
C3 C4 1.409(5) . ?
C4 C12 1.400(4) . ?
C4 C5 1.425(4) . ?
C12 C11 1.417(4) . ?
C11 C7 1.393(4) . ?
C10 C9 1.404(4) . ?
C10 C13 1.461(4) . ?
C5 C6 1.346(5) . ?
C14 C15 1.505(5) . ?
C9 C8 1.385(5) . ?
C6 C7 1.439(5) . ?
C8 C7 1.409(5) . ?
C18 C19 1.441(7) . ?
C18 C17 1.464(7) . ?
C17 C16 1.501(5) . ?
C16 C15 1.465(5) . ?
