#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:18:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180132 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/30/7103053.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_7103053
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                   10.7401(3)
_cell_length_b                   10.740
_cell_length_c                   23.0238(6)
_cell_measurement_reflns_used    442
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      4
_cell_volume                     2299.98(9)
_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      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0145
_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       -30
_diffrn_reflns_number            37641
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_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    1.471
_exptl_absorpt_correction_T_max  0.9158
_exptl_absorpt_correction_T_min  0.8142
_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    1.896
_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         0.994
_refine_diff_density_min         -1.445
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         2102
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0840P)²+4.3767P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1539
_refine_ls_wR_factor_ref         0.1623
_reflns_number_gt                1818
_reflns_number_total             2102
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b718456e.txt
_cod_data_source_block           150K
_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               7103053
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 0.0211(2) Uani 1 6 d S . .
Fe2 Fe 0.73926(7) 1.53427(8) 0.2500 0.0219(2) Uani 0.8793(17) 2 d SP . 1
Fe2B Fe 0.7667(6) 1.6161(7) 0.2500 0.0219(2) Uani 0.1207(17) 2 d SP . 2
O1 O 0.4187(3) 1.3066(3) 0.31323(10) 0.0350(5) Uani 1 1 d . . .
O2 O 0.6079(3) 1.5309(3) 0.31303(12) 0.0394(6) Uani 1 1 d . . .
O1H O 0.6667 1.3333 0.2500 0.0269(11) Uani 1 6 d S . .
O1W O 0.8151(6) 1.7545(5) 0.2500 0.0633(14) Uani 1 2 d S . .
H1WA H 0.7794 1.7898 0.2732 0.076 Uiso 0.50 1 d PR . .
H1WB H 0.8819 1.8091 0.2268 0.076 Uiso 0.50 1 d PR . .
N1 N 0.1294(3) 1.1753(3) 0.44970(12) 0.0268(5) Uani 1 1 d . . .
N2 N 0.0770(3) 1.2508(4) 0.42178(15) 0.0424(8) Uani 1 1 d . . .
N3 N 0.1806(4) 1.3604(4) 0.39608(16) 0.0443(8) Uani 1 1 d . . .
N4 N 0.3024(3) 1.3583(3) 0.40744(12) 0.0285(6) Uani 1 1 d . . .
C1 C 0.2690(3) 1.2440(3) 0.44041(14) 0.0284(6) Uani 1 1 d . . .
H1A H 0.3348 1.2167 0.4548 0.034 Uiso 1 1 calc R . .
C2 C 0.4407(4) 1.4716(4) 0.38692(15) 0.0329(7) Uani 1 1 d . . .
H2A H 0.5128 1.4962 0.4181 0.040 Uiso 1 1 calc R . .
H2B H 0.4338 1.5583 0.3787 0.040 Uiso 1 1 calc R . .
C3 C 0.4923(4) 1.4311(4) 0.33288(13) 0.0294(6) Uani 1 1 d . . .
Cl1 Cl 0.3333 0.6667 0.52748(7) 0.0363(3) Uani 1 3 d S . .
O11 O 0.3333 0.6667 0.5902(3) 0.0670(17) Uani 1 3 d S . .
O12 O 0.2049(4) 0.6616(4) 0.51030(17) 0.0611(9) Uani 1 1 d . . .
O2W O 0.0000 1.0000 0.3208(5) 0.060(3) Uani 0.50 3 d SP . .
O3W O -0.6667 0.6667 0.2996(7) 0.120(8) Uani 0.50 3 d SPU A 1
O4W O -0.670(11) 0.7049(16) 0.2500 0.05(2) Uani 0.20 2 d SPU . 2
O5W O -0.819(3) 0.790(3) 0.2500 0.125(12) Uani 0.33 2 d SPU B 3
O6W O -0.806(8) 0.682(11) 0.2500 0.13(2) Uani 0.13 2 d SPU C 4
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 88.79(10) 8_456 3_465 ?
N1 Fe1 N1 91.21(10) 8_456 9_666 ?
N1 Fe1 N1 180.00(12) 3_465 9_666 ?
N1 Fe1 N1 180.000(1) 8_456 2_675 ?
N1 Fe1 N1 91.21(10) 3_465 2_675 ?
N1 Fe1 N1 88.79(10) 9_666 2_675 ?
N1 Fe1 N1 91.21(10) 8_456 7_576 ?
N1 Fe1 N1 88.79(10) 3_465 7_576 ?
N1 Fe1 N1 91.21(10) 9_666 7_576 ?
N1 Fe1 N1 88.79(10) 2_675 7_576 ?
N1 Fe1 N1 88.79(10) 8_456 . ?
N1 Fe1 N1 91.21(10) 3_465 . ?
N1 Fe1 N1 88.79(10) 9_666 . ?
N1 Fe1 N1 91.21(10) 2_675 . ?
N1 Fe1 N1 180.00(14) 7_576 . ?
O1H Fe2 O2 95.40(8) . 10_556 ?
O1H Fe2 O2 95.40(8) . . ?
O2 Fe2 O2 92.36(17) 10_556 . ?
O1H Fe2 O1 96.22(8) . 3_575 ?
O2 Fe2 O1 168.38(12) 10_556 3_575 ?
O2 Fe2 O1 86.79(11) . 3_575 ?
O1H Fe2 O1 96.22(8) . 12_576 ?
O2 Fe2 O1 86.79(11) 10_556 12_576 ?
O2 Fe2 O1 168.38(12) . 12_576 ?
O1 Fe2 O1 91.70(15) 3_575 12_576 ?
O1H Fe2 O1W 178.93(18) . . ?
O2 Fe2 O1W 83.87(14) 10_556 . ?
O2 Fe2 O1W 83.87(14) . . ?
O1 Fe2 O1W 84.52(14) 3_575 . ?
O1 Fe2 O1W 84.52(14) 12_576 . ?
O1W Fe2B O2 105.9(3) . 10_556 ?
O1W Fe2B O2 105.9(3) . . ?
O2 Fe2B O2 88.9(3) 10_556 . ?
O1W Fe2B O1 105.8(3) . 3_575 ?
O2 Fe2B O1 148.3(4) 10_556 3_575 ?
O2 Fe2B O1 83.26(14) . 3_575 ?
O1W Fe2B O1 105.8(3) . 12_576 ?
O2 Fe2B O1 83.26(14) 10_556 12_576 ?
O2 Fe2B O1 148.3(4) . 12_576 ?
O1 Fe2B O1 87.4(2) 3_575 12_576 ?
C3 O1 Fe2 129.9(2) . 2_775 ?
C3 O1 Fe2B 150.1(3) . 2_775 ?
Fe2 O1 Fe2B 21.50(17) 2_775 2_775 ?
C3 O2 Fe2 131.7(2) . . ?
C3 O2 Fe2B 151.5(3) . . ?
Fe2 O2 Fe2B 21.82(17) . . ?
Fe2 O1H Fe2 120.000(1) 3_575 2_775 ?
Fe2 O1H Fe2 120.000(1) 3_575 . ?
Fe2 O1H Fe2 120.000(1) 2_775 . ?
Fe2B O1W Fe2 0.4(2) . . ?
C1 N1 N2 106.5(3) . . ?
C1 N1 Fe1 131.7(2) . . ?
N2 N1 Fe1 121.6(2) . . ?
N3 N2 N1 109.7(3) . . ?
N2 N3 N4 107.3(3) . . ?
C1 N4 N3 108.1(3) . . ?
C1 N4 C2 130.5(3) . . ?
N3 N4 C2 121.3(3) . . ?
N1 C1 N4 108.4(3) . . ?
N4 C2 C3 113.3(3) . . ?
O1 C3 O2 127.6(3) . . ?
O1 C3 C2 118.6(3) . . ?
O2 C3 C2 113.8(3) . . ?
O12 Cl1 O12 112.45(16) . 3_565 ?
O12 Cl1 O12 112.45(16) . 2_665 ?
O12 Cl1 O12 112.45(16) 3_565 2_665 ?
O12 Cl1 O11 106.30(18) . . ?
O12 Cl1 O11 106.30(18) 3_565 . ?
O12 Cl1 O11 106.30(18) 2_665 . ?
O4W O4W O4W 60.00(6) 3_355 2_575 ?
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 2.050(3) 8_456 ?
Fe1 N1 2.050(3) 3_465 ?
Fe1 N1 2.050(3) 9_666 ?
Fe1 N1 2.050(3) 2_675 ?
Fe1 N1 2.050(3) 7_576 ?
Fe1 N1 2.050(3) . ?
Fe2 O1H 1.8928(8) . ?
Fe2 O2 2.011(3) 10_556 ?
Fe2 O2 2.011(3) . ?
Fe2 O1 2.029(2) 3_575 ?
Fe2 O1 2.029(2) 12_576 ?
Fe2 O1W 2.081(5) . ?
Fe2B O1W 1.306(8) . ?
Fe2B O2 2.071(5) 10_556 ?
Fe2B O2 2.071(5) . ?
Fe2B O1 2.107(5) 3_575 ?
Fe2B O1 2.107(5) 12_576 ?
O1 C3 1.249(4) . ?
O1 Fe2 2.029(2) 2_775 ?
O1 Fe2B 2.107(5) 2_775 ?
O2 C3 1.253(4) . ?
O1H Fe2 1.8928(8) 3_575 ?
O1H Fe2 1.8928(8) 2_775 ?
N1 C1 1.317(4) . ?
N1 N2 1.357(4) . ?
N2 N3 1.290(5) . ?
N3 N4 1.345(4) . ?
N4 C1 1.331(4) . ?
N4 C2 1.450(4) . ?
C2 C3 1.511(4) . ?
Cl1 O12 1.409(3) . ?
Cl1 O12 1.409(3) 3_565 ?
Cl1 O12 1.409(3) 2_665 ?
Cl1 O11 1.443(6) . ?
O4W O4W 0.74(11) 3_355 ?
O4W O4W 0.74(11) 2_575 ?
