#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:29:17 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179113 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/75/4307578.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_4307578
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            'C40 H44 Cl2 Fe N12 O8'
_chemical_formula_weight         947.62
_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                 125.8000(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.7115(4)
_cell_length_b                   12.4063(3)
_cell_length_c                   18.5960(6)
_cell_measurement_reflns_used    11383
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      3.395
_cell_volume                     4436.9(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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.1410
_diffrn_reflns_av_sigmaI/netI    0.1473
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14564
_diffrn_reflns_theta_full        25.13
_diffrn_reflns_theta_max         25.13
_diffrn_reflns_theta_min         3.44
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Blessing, 1995, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         3934
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.1718
_refine_ls_R_factor_gt           0.0722
_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)+(0.1240P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1882
_refine_ls_wR_factor_ref         0.2233
_reflns_number_gt                1783
_reflns_number_total             3934
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062062hsi20061026_105250_13.cif
_cod_data_source_block           7a
_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        4436.86(19)
_cod_database_code               4307578
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 0.55811(8) 0.2500 0.0396(4) Uani 1 2 d S . .
Cl1 Cl 0.75835(11) 0.61779(19) 0.30501(15) 0.0899(7) Uani 1 1 d . . .
N1 N 0.5418(2) 0.4455(3) 0.2180(3) 0.0427(11) Uani 1 1 d . . .
N2 N 0.4325(2) 0.5609(4) 0.1251(3) 0.0400(11) Uani 1 1 d . . .
N3 N 0.4375(2) 0.6725(3) 0.2373(3) 0.0407(11) Uani 1 1 d . . .
N4 N 0.4360(3) 0.7422(4) 0.2896(3) 0.0503(12) Uani 1 1 d . . .
N5 N 0.3852(3) 0.8089(4) 0.2348(4) 0.0559(13) Uani 1 1 d . . .
N6 N 0.3518(3) 0.7866(4) 0.1490(3) 0.0511(12) Uani 1 1 d . . .
C1 C 0.6009(3) 0.3898(5) 0.2670(4) 0.0561(16) Uani 1 1 d . . .
H1 H 0.6292 0.4001 0.3281 0.067 Uiso 1 1 calc R . .
C2 C 0.6218(4) 0.3161(5) 0.2295(5) 0.0646(18) Uani 1 1 d . . .
H2 H 0.6633 0.2786 0.2659 0.078 Uiso 1 1 calc R . .
C3 C 0.5820(4) 0.2992(5) 0.1408(5) 0.0633(18) Uani 1 1 d . . .
H3 H 0.5962 0.2502 0.1165 0.076 Uiso 1 1 calc R . .
C4 C 0.5193(3) 0.3561(5) 0.0855(4) 0.0527(16) Uani 1 1 d . . .
C5 C 0.4729(4) 0.3504(5) -0.0089(4) 0.0627(18) Uani 1 1 d . . .
H5 H 0.4829 0.3021 -0.0383 0.075 Uiso 1 1 calc R . .
C6 C 0.4152(4) 0.4121(5) -0.0575(4) 0.0647(19) Uani 1 1 d . . .
H6 H 0.3868 0.4054 -0.1190 0.078 Uiso 1 1 calc R . .
C7 C 0.3973(3) 0.4876(5) -0.0154(4) 0.0521(16) Uani 1 1 d . . .
C8 C 0.3417(3) 0.5617(5) -0.0573(4) 0.0633(18) Uani 1 1 d . . .
H8 H 0.3105 0.5621 -0.1188 0.076 Uiso 1 1 calc R . .
C9 C 0.3335(3) 0.6332(5) -0.0080(4) 0.0592(17) Uani 1 1 d . . .
H9 H 0.2969 0.6823 -0.0359 0.071 Uiso 1 1 calc R . .
C10 C 0.3801(3) 0.6322(4) 0.0842(4) 0.0433(14) Uani 1 1 d . . .
C11 C 0.4418(3) 0.4921(4) 0.0768(3) 0.0428(14) Uani 1 1 d . . .
C12 C 0.5021(3) 0.4279(4) 0.1280(3) 0.0420(14) Uani 1 1 d . . .
C13 C 0.3855(3) 0.6999(4) 0.1521(4) 0.0439(14) Uani 1 1 d . . .
C14 C 0.3668(4) 0.8997(5) 0.2690(5) 0.074(2) Uani 1 1 d . . .
H14A H 0.3303 0.9418 0.2193 0.088 Uiso 1 1 calc R . .
H14B H 0.3486 0.8711 0.3001 0.088 Uiso 1 1 calc R . .
C15 C 0.4243(7) 0.9692(11) 0.3277(12) 0.259(11) Uani 1 1 d . . .
H15A H 0.4023 1.0395 0.3124 0.311 Uiso 1 1 calc R . .
H15B H 0.4336 0.9522 0.3846 0.311 Uiso 1 1 calc R . .
C16 C 0.4833(7) 0.9913(10) 0.3489(9) 0.162(5) Uani 1 1 d . . .
H16A H 0.4745 1.0088 0.2924 0.194 Uiso 1 1 calc R . .
H16B H 0.5058 0.9214 0.3647 0.194 Uiso 1 1 calc R . .
C17 C 0.5377(7) 1.0601(11) 0.4070(12) 0.231(9) Uani 1 1 d . . .
H17A H 0.5177 1.1315 0.3866 0.277 Uiso 1 1 calc R . .
H17B H 0.5435 1.0502 0.4627 0.277 Uiso 1 1 calc R . .
C18 C 0.5973(11) 1.0708(16) 0.4293(12) 0.269(11) Uani 1 1 d . . .
H18A H 0.5932 1.0629 0.3745 0.323 Uiso 1 1 calc R . .
H18B H 0.6210 1.0063 0.4635 0.323 Uiso 1 1 calc R . .
C19 C 0.6522(13) 1.162(3) 0.480(2) 0.332(15) Uani 1 1 d . . .
H19A H 0.6376 1.2271 0.4443 0.399 Uiso 1 1 calc R . .
H19B H 0.6584 1.1789 0.5353 0.399 Uiso 1 1 calc R . .
C20 C 0.7074(16) 1.126(3) 0.495(2) 0.46(3) Uani 1 1 d . . .
H20A H 0.7438 1.1786 0.5279 0.683 Uiso 1 1 calc R . .
H20B H 0.7007 1.1123 0.4395 0.683 Uiso 1 1 calc R . .
H20C H 0.7201 1.0607 0.5282 0.683 Uiso 1 1 calc R . .
O1 O 0.8217(4) 0.6206(6) 0.3853(5) 0.170(3) Uani 1 1 d . . .
O2 O 0.7016(5) 0.5812(7) 0.2966(8) 0.213(4) Uani 1 1 d . . .
O3 O 0.7425(5) 0.7288(8) 0.2824(7) 0.204(4) Uani 1 1 d . . .
O4 O 0.7659(5) 0.5694(12) 0.2505(8) 0.364(10) Uani 1 1 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'
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 177.9(3) 2_655 . ?
N2 Fe1 N3 78.65(19) 2_655 2_655 ?
N2 Fe1 N3 99.82(18) . 2_655 ?
N2 Fe1 N3 99.82(18) 2_655 . ?
N2 Fe1 N3 78.65(19) . . ?
N3 Fe1 N3 87.5(2) 2_655 . ?
N2 Fe1 N1 99.60(18) 2_655 . ?
N2 Fe1 N1 81.87(19) . . ?
N3 Fe1 N1 94.02(17) 2_655 . ?
N3 Fe1 N1 160.43(18) . . ?
N2 Fe1 N1 81.87(19) 2_655 2_655 ?
N2 Fe1 N1 99.60(18) . 2_655 ?
N3 Fe1 N1 160.43(18) 2_655 2_655 ?
N3 Fe1 N1 94.02(17) . 2_655 ?
N1 Fe1 N1 91.1(2) . 2_655 ?
O4 Cl1 O2 110.3(8) . . ?
O4 Cl1 O1 107.7(6) . . ?
O2 Cl1 O1 121.6(6) . . ?
O4 Cl1 O3 110.8(9) . . ?
O2 Cl1 O3 102.6(5) . . ?
O1 Cl1 O3 103.3(6) . . ?
C1 N1 C12 116.5(5) . . ?
C1 N1 Fe1 131.8(4) . . ?
C12 N1 Fe1 111.6(4) . . ?
C10 N2 C11 119.9(5) . . ?
C10 N2 Fe1 122.9(4) . . ?
C11 N2 Fe1 117.0(4) . . ?
N4 N3 C13 107.3(4) . . ?
N4 N3 Fe1 136.9(4) . . ?
C13 N3 Fe1 115.2(3) . . ?
N3 N4 N5 104.4(4) . . ?
N4 N5 N6 115.4(4) . . ?
N4 N5 C14 120.8(5) . . ?
N6 N5 C14 123.8(5) . . ?
C13 N6 N5 101.3(4) . . ?
N1 C1 C2 122.3(6) . . ?
C3 C2 C1 120.6(6) . . ?
C2 C3 C4 119.9(6) . . ?
C12 C4 C3 116.0(5) . . ?
C12 C4 C5 117.2(6) . . ?
C3 C4 C5 126.8(6) . . ?
C6 C5 C4 123.0(6) . . ?
C5 C6 C7 120.8(6) . . ?
C11 C7 C8 116.4(5) . . ?
C11 C7 C6 116.4(6) . . ?
C8 C7 C6 127.1(6) . . ?
C9 C8 C7 120.4(6) . . ?
C8 C9 C10 119.8(6) . . ?
N2 C10 C9 120.5(5) . . ?
N2 C10 C13 107.8(5) . . ?
C9 C10 C13 131.6(5) . . ?
N2 C11 C7 122.9(5) . . ?
N2 C11 C12 113.8(5) . . ?
C7 C11 C12 123.2(5) . . ?
N1 C12 C4 124.8(5) . . ?
N1 C12 C11 115.7(5) . . ?
C4 C12 C11 119.5(5) . . ?
N6 C13 N3 111.5(5) . . ?
N6 C13 C10 133.4(5) . . ?
N3 C13 C10 115.1(5) . . ?
C15 C14 N5 113.4(6) . . ?
C16 C15 C14 140.3(11) . . ?
C15 C16 C17 138.2(13) . . ?
C18 C17 C16 133.9(15) . . ?
C17 C18 C19 132(2) . . ?
C20 C19 C18 106(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 1.899(4) 2_655 ?
Fe1 N2 1.899(4) . ?
Fe1 N3 1.964(4) 2_655 ?
Fe1 N3 1.964(4) . ?
Fe1 N1 1.993(4) . ?
Fe1 N1 1.993(4) 2_655 ?
Cl1 O4 1.277(8) . ?
Cl1 O2 1.340(7) . ?
Cl1 O1 1.365(7) . ?
Cl1 O3 1.425(8) . ?
N1 C1 1.333(7) . ?
N1 C12 1.376(6) . ?
N2 C10 1.342(6) . ?
N2 C11 1.348(6) . ?
N3 N4 1.316(5) . ?
N3 C13 1.365(7) . ?
N4 N5 1.318(6) . ?
N5 N6 1.332(6) . ?
N5 C14 1.479(7) . ?
N6 C13 1.320(7) . ?
C1 C2 1.404(8) . ?
C2 C3 1.354(8) . ?
C3 C4 1.406(8) . ?
C4 C12 1.401(7) . ?
C4 C5 1.427(8) . ?
C5 C6 1.352(9) . ?
C6 C7 1.436(8) . ?
C7 C11 1.394(7) . ?
C7 C8 1.409(8) . ?
C8 C9 1.370(8) . ?
C9 C10 1.395(7) . ?
C10 C13 1.458(7) . ?
C11 C12 1.411(7) . ?
C14 C15 1.432(13) . ?
C15 C16 1.241(13) . ?
C16 C17 1.389(15) . ?
C17 C18 1.22(2) . ?
C18 C19 1.56(3) . ?
C19 C20 1.25(3) . ?
