#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:18:18 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180132 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/30/7103056.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_7103056
loop_
_publ_author_name
'Bai, Yue-Ling'
'Tao, Jun'
'Huang, Rong-Bin'
'Zheng, Lan-Sun'
'Zheng, Shao-Liang'
'Oshida, Kazuyoshi'
'Einaga, Yasuaki'
_publ_section_title
;
 Pressure effects and Mössbauer spectroscopic studies on a 3D
 mixed-valence iron spin-crossover complex with NiAs topology.
;
_journal_issue                   15
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1753
_journal_page_last               1755
_journal_paper_doi               10.1039/b718456e
_journal_year                    2008
_chemical_formula_sum            'C10 H17 Cl Fe2 N12.5 O15'
_chemical_formula_weight         699.47
_chemical_name_systematic
;
?
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            4
_cell_length_a                   11.036(6)
_cell_length_b                   11.036
_cell_length_c                   22.991(15)
_cell_measurement_reflns_used    442
_cell_measurement_temperature    330(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      4
_cell_volume                     2425.2(19)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      330(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19820
_diffrn_reflns_theta_full        28.92
_diffrn_reflns_theta_max         28.92
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.395
_exptl_absorpt_correction_T_max  0.9200
_exptl_absorpt_correction_T_min  0.8232
_exptl_absorpt_correction_type   'empirical SADABS'
_exptl_absorpt_process_details
'Blessing, R. (1995) Acta Crystallogr., A51, 33-38'
_exptl_crystal_colour            'orange red'
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.081
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         2178
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0564
_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)+(0.0953P)²+2.8492P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1713
_refine_ls_wR_factor_ref         0.1799
_reflns_number_gt                1799
_reflns_number_total             2178
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b718456e.txt
_cod_data_source_block           330K
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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      P63/m
_cod_database_code               7103056
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -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 0.0000 1.0000 0.5000 0.0357(3) Uani 1 6 d S . .
Fe2 Fe -0.25990(7) 1.20842(7) 0.2500 0.0306(2) Uani 0.8801(16) 2 d SP . 1
Fe2B Fe -0.2283(5) 1.1524(6) 0.2500 0.0306(2) Uani 0.1199(16) 2 d SP . 2
O1 O -0.0813(3) 1.5298(3) 0.31268(13) 0.0531(7) Uani 1 1 d . . .
O2 O -0.1138(3) 1.3110(3) 0.31271(12) 0.0499(6) Uani 1 1 d . . .
O1H O -0.3333 1.3333 0.2500 0.0374(11) Uani 1 6 d S . .
O1W O -0.1818(7) 1.0705(7) 0.2500 0.0895(18) Uani 1 2 d S . .
H1WA H -0.1154 1.0845 0.2728 0.107 Uiso 0.50 1 d PR . .
H1WB H -0.2163 1.0006 0.2272 0.107 Uiso 0.50 1 d PR . .
N1 N 0.0463(3) 1.1837(3) 0.44674(14) 0.0430(7) Uani 1 1 d . . .
N2 N 0.1686(4) 1.2562(5) 0.4175(2) 0.0809(14) Uani 1 1 d . . .
N3 N 0.1739(4) 1.3623(5) 0.3913(2) 0.0815(14) Uani 1 1 d . . .
N4 N 0.0558(3) 1.3630(3) 0.40469(13) 0.0424(7) Uani 1 1 d . . .
C1 C -0.0198(4) 1.2539(4) 0.43851(17) 0.0486(8) Uani 1 1 d . . .
H1A H -0.1065 1.2303 0.4541 0.058 Uiso 1 1 calc R . .
C2 C 0.0303(4) 1.4747(4) 0.38420(18) 0.0490(9) Uani 1 1 d . . .
H2A H 0.1191 1.5565 0.3745 0.059 Uiso 1 1 calc R . .
H2B H -0.0113 1.5005 0.4155 0.059 Uiso 1 1 calc R . .
C3 C -0.0638(3) 1.4333(4) 0.33227(15) 0.0399(7) Uani 1 1 d . . .
Cl1 Cl -0.3333 1.3333 0.47736(10) 0.0681(5) Uani 1 3 d S . .
O11 O -0.3333 1.3333 0.4141(5) 0.193(6) Uani 1 3 d S . .
O12 O -0.3437(10) 1.2049(7) 0.4864(4) 0.181(3) Uani 1 1 d . . .
O2W O -0.6667 0.6667 0.2500 0.246(15) Uani 1 6 d SU A 1
O3W O -0.6667 0.6667 0.2972(13) 0.235(14) Uani 0.60 3 d SPU B 2
O4W O 0.0000 1.0000 0.305(2) 0.242(16) Uani 0.50 3 d SPU C 3
O5W O -0.330(4) 0.824(2) 0.2500 0.131(11) Uani 0.27 2 d SPU . .
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
N1 Fe1 N1 180.000(1) 2_675 8_456 ?
N1 Fe1 N1 88.02(12) 2_675 9_666 ?
N1 Fe1 N1 91.98(12) 8_456 9_666 ?
N1 Fe1 N1 91.98(12) 2_675 3_465 ?
N1 Fe1 N1 88.02(12) 8_456 3_465 ?
N1 Fe1 N1 180.00(13) 9_666 3_465 ?
N1 Fe1 N1 91.98(12) 2_675 . ?
N1 Fe1 N1 88.02(12) 8_456 . ?
N1 Fe1 N1 88.02(12) 9_666 . ?
N1 Fe1 N1 91.98(12) 3_465 . ?
N1 Fe1 N1 88.02(12) 2_675 7_576 ?
N1 Fe1 N1 91.98(12) 8_456 7_576 ?
N1 Fe1 N1 91.98(12) 9_666 7_576 ?
N1 Fe1 N1 88.02(12) 3_465 7_576 ?
N1 Fe1 N1 180.000(1) . 7_576 ?
O1H Fe2 O1 95.45(8) . 12_366 ?
O1H Fe2 O1 95.45(8) . 3_365 ?
O1 Fe2 O1 91.11(19) 12_366 3_365 ?
O1H Fe2 O2 95.87(8) . . ?
O1 Fe2 O2 168.67(12) 12_366 . ?
O1 Fe2 O2 88.18(13) 3_365 . ?
O1H Fe2 O2 95.87(8) . 10_556 ?
O1 Fe2 O2 88.18(13) 12_366 10_556 ?
O1 Fe2 O2 168.67(12) 3_365 10_556 ?
O2 Fe2 O2 90.30(17) . 10_556 ?
O1H Fe2 O1W 179.5(2) . . ?
O1 Fe2 O1W 84.16(16) 12_366 . ?
O1 Fe2 O1W 84.16(16) 3_365 . ?
O2 Fe2 O1W 84.52(16) . . ?
O2 Fe2 O1W 84.52(16) 10_556 . ?
O1W Fe2B O1 107.8(3) . 12_366 ?
O1W Fe2B O1 107.8(3) . 3_365 ?
O1 Fe2B O1 86.3(3) 12_366 3_365 ?
O1W Fe2B O2 107.9(3) . . ?
O1 Fe2B O2 144.3(3) 12_366 . ?
O1 Fe2B O2 83.46(15) 3_365 . ?
O1W Fe2B O2 107.9(3) . 10_556 ?
O1 Fe2B O2 83.46(15) 12_366 10_556 ?
O1 Fe2B O2 144.3(3) 3_365 10_556 ?
O2 Fe2B O2 85.3(2) . 10_556 ?
C3 O1 Fe2 131.8(2) . 2_685 ?
C3 O1 Fe2B 153.2(3) . 2_685 ?
Fe2 O1 Fe2B 23.60(15) 2_685 2_685 ?
C3 O2 Fe2 130.6(2) . . ?
C3 O2 Fe2B 152.4(3) . . ?
Fe2 O2 Fe2B 23.38(15) . . ?
Fe2 O1H Fe2 120.00(3) . 2_685 ?
Fe2 O1H Fe2 120.00(2) . 3_365 ?
Fe2 O1H Fe2 120.000(8) 2_685 3_365 ?
Fe2B O1W Fe2 0.0(3) . . ?
C1 N1 N2 105.2(3) . . ?
C1 N1 Fe1 132.9(3) . . ?
N2 N1 Fe1 121.7(2) . . ?
N3 N2 N1 110.3(3) . . ?
N2 N3 N4 107.1(3) . . ?
C1 N4 N3 107.6(3) . . ?
C1 N4 C2 130.8(3) . . ?
N3 N4 C2 121.6(3) . . ?
N1 C1 N4 109.8(3) . . ?
N4 C2 C3 113.2(3) . . ?
O1 C3 O2 127.6(3) . . ?
O1 C3 C2 113.9(3) . . ?
O2 C3 C2 118.6(3) . . ?
O12 Cl1 O12 117.8(2) . 2_685 ?
O12 Cl1 O12 117.8(2) . 3_365 ?
O12 Cl1 O12 117.8(2) 2_685 3_365 ?
O12 Cl1 O11 98.6(4) . . ?
O12 Cl1 O11 98.6(4) 2_685 . ?
O12 Cl1 O11 98.6(4) 3_365 . ?
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 N1 2.198(3) 2_675 ?
Fe1 N1 2.198(3) 8_456 ?
Fe1 N1 2.198(3) 9_666 ?
Fe1 N1 2.198(3) 3_465 ?
Fe1 N1 2.198(3) . ?
Fe1 N1 2.198(3) 7_576 ?
Fe2 O1H 1.9169(8) . ?
Fe2 O1 2.019(3) 12_366 ?
Fe2 O1 2.019(3) 3_365 ?
Fe2 O2 2.034(3) . ?
Fe2 O2 2.034(3) 10_556 ?
Fe2 O1W 2.091(5) . ?
Fe2B O1W 1.243(7) . ?
Fe2B O1 2.108(5) 12_366 ?
Fe2B O1 2.108(5) 3_365 ?
Fe2B O2 2.128(5) . ?
Fe2B O2 2.128(5) 10_556 ?
O1 C3 1.257(4) . ?
O1 Fe2 2.019(3) 2_685 ?
O1 Fe2B 2.108(5) 2_685 ?
O2 C3 1.258(4) . ?
O1H Fe2 1.9169(7) 2_685 ?
O1H Fe2 1.9169(12) 3_365 ?
N1 C1 1.317(5) . ?
N1 N2 1.355(5) . ?
N2 N3 1.292(5) . ?
N3 N4 1.343(5) . ?
N4 C1 1.321(5) . ?
N4 C2 1.473(4) . ?
C2 C3 1.496(5) . ?
Cl1 O12 1.379(6) . ?
Cl1 O12 1.379(7) 2_685 ?
Cl1 O12 1.379(6) 3_365 ?
Cl1 O11 1.455(12) . ?
