#------------------------------------------------------------------------------
#$Date: 2016-05-06 05:01:15 +0300 (Fri, 06 May 2016) $
#$Revision: 182758 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/87/7038748.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_7038748
loop_
_publ_author_name
'Qin, Long-Fang'
'Pang, Chun-Yan'
'Han, Wang-Kang'
'Zhang, Feng-Li'
'Tian, Lei'
'Gu, Zhi-Guo'
'Ren, Xuehong'
'Li, Zaijun'
_publ_section_title
;
 Spin crossover properties of enantiomers, co-enantiomers, racemates, and
 co-racemates.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7340
_journal_page_last               7348
_journal_paper_doi               10.1039/c6dt00210b
_journal_volume                  45
_journal_year                    2016
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C48 H63 Cl2 Fe N9 O8'
_chemical_formula_weight         1020.82
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-09-21 deposited with the CCDC.
2016-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   12.7337(12)
_cell_length_b                   12.7337(12)
_cell_length_c                   28.004(2)
_cell_measurement_reflns_used    1738
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.543
_cell_measurement_theta_min      2.179
_cell_volume                     3932.4(6)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP (Bruker, 2002)'
_computing_publication_material  'SHELXL-97 (Bruker, 2002)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scan'
_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  0.1020
_diffrn_reflns_av_sigmaI/netI    0.0935
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            7534
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.448
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       triangle
_exptl_crystal_F_000             1614
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.08(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.320
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         2994
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.320
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0623
_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)+(0.0383P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1467
_reflns_number_gt                2133
_reflns_number_total             2994
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt00210b2.cif
_cod_data_source_block           p
_cod_depositor_comments
'Adding full bibliography for 7038747--7038756.cif.'
_cod_original_sg_symbol_H-M      R3
_cod_database_code               7038748
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
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
Fe1 Fe 1.0000 1.0000 0.25518(4) 0.0509(4) Uani 1 3 d S
Cl2 Cl 0.3333 0.6667 0.14550(8) 0.0553(7) Uani 1 3 d S
N2 N 0.9024(4) 1.0815(4) 0.29509(15) 0.0488(11) Uani 1 1 d .
C11 C 0.7279(5) 0.9128(5) 0.33456(18) 0.0491(13) Uani 1 1 d .
N1 N 1.0280(4) 1.1518(4) 0.21281(18) 0.0537(12) Uani 1 1 d .
C8 C 0.9117(5) 1.1758(5) 0.27452(19) 0.0530(14) Uani 1 1 d .
H8 H 0.8760 1.2181 0.2870 0.064 Uiso 1 1 calc R
C7 C 0.9804(5) 1.2121(5) 0.23112(17) 0.0460(13) Uani 1 1 d .
N3 N 1.0121(4) 1.3152(4) 0.20435(16) 0.0572(12) Uani 1 1 d .
C9 C 0.7959(8) 1.1221(7) 0.3630(2) 0.082(2) Uani 1 1 d .
H9A H 0.8654 1.2005 0.3687 0.123 Uiso 1 1 calc R
H9B H 0.7552 1.0883 0.3927 0.123 Uiso 1 1 calc R
H9C H 0.7415 1.1299 0.3415 0.123 Uiso 1 1 calc R
C10 C 0.8364(6) 1.0391(6) 0.34118(19) 0.0558(15) Uani 1 1 d .
H10 H 0.8913 1.0327 0.3640 0.067 Uiso 1 1 calc R
C6 C 1.0898(6) 1.2140(6) 0.1720(2) 0.0679(18) Uani 1 1 d .
H6 H 1.1295 1.1893 0.1508 0.082 Uiso 1 1 calc R
C4 C 0.9859(7) 1.4130(6) 0.2132(2) 0.079(2) Uani 1 1 d .
H4A H 1.0597 1.4837 0.2241 0.095 Uiso 1 1 calc R
H4B H 0.9270 1.3882 0.2388 0.095 Uiso 1 1 calc R
C14 C 0.5253(7) 0.6862(8) 0.3273(4) 0.097(3) Uani 1 1 d .
H14 H 0.4548 0.6110 0.3254 0.116 Uiso 1 1 calc R
C13 C 0.6010(7) 0.7118(7) 0.3659(3) 0.086(2) Uani 1 1 d .
H13 H 0.5856 0.6536 0.3891 0.104 Uiso 1 1 calc R
C5 C 1.0830(6) 1.3146(6) 0.1682(2) 0.0677(18) Uani 1 1 d .
H5 H 1.1202 1.3740 0.1449 0.081 Uiso 1 1 calc R
C12 C 0.7003(6) 0.8265(6) 0.3691(2) 0.0666(18) Uani 1 1 d .
H12 H 0.7505 0.8463 0.3956 0.080 Uiso 1 1 calc R
C16 C 0.6523(6) 0.8827(7) 0.2953(2) 0.0651(17) Uani 1 1 d .
H16 H 0.6695 0.9393 0.2712 0.078 Uiso 1 1 calc R
C3 C 0.9389(7) 1.4484(6) 0.1716(2) 0.0767(19) Uani 1 1 d .
H3A H 0.8626 1.3791 0.1617 0.092 Uiso 1 1 calc R
H3B H 0.9956 1.4691 0.1453 0.092 Uiso 1 1 calc R
C15 C 0.5515(7) 0.7686(8) 0.2919(3) 0.082(2) Uani 1 1 d .
H15 H 0.5013 0.7481 0.2653 0.099 Uiso 1 1 calc R
C2 C 0.9193(8) 1.5525(7) 0.1806(2) 0.084(2) Uani 1 1 d .
H2A H 0.9948 1.6225 0.1906 0.101 Uiso 1 1 calc R
H2B H 0.8605 1.5321 0.2061 0.101 Uiso 1 1 calc R
C1 C 0.8731(8) 1.5833(8) 0.1352(3) 0.098(3) Uani 1 1 d .
H1A H 0.9297 1.6002 0.1097 0.146 Uiso 1 1 calc R
H1B H 0.8649 1.6533 0.1409 0.146 Uiso 1 1 calc R
H1C H 0.7957 1.5159 0.1266 0.146 Uiso 1 1 calc R
Cl1 Cl 0.6667 0.3333 0.2978(2) 0.1309(18) Uani 1 3 d S
O3 O 0.3333 0.6667 0.1922(4) 0.230(9) Uani 1 3 d S
O1 O 0.6394(10) 0.4185(8) 0.3041(4) 0.208(4) Uani 1 1 d .
O4 O 0.2329(8) 0.6614(11) 0.1290(3) 0.202(4) Uani 1 1 d .
O2 O 0.6667 0.3333 0.2418(12) 0.371(17) Uani 1 3 d S
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'
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'
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'
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
N1 Fe1 N1 92.3(2) 2_765 .
N1 Fe1 N1 92.3(2) 2_765 3_675
N1 Fe1 N1 92.3(2) . 3_675
N1 Fe1 N2 164.92(17) 2_765 3_675
N1 Fe1 N2 96.32(16) . 3_675
N1 Fe1 N2 75.08(16) 3_675 3_675
N1 Fe1 N2 96.32(16) 2_765 .
N1 Fe1 N2 75.08(16) . .
N1 Fe1 N2 164.92(17) 3_675 .
N2 Fe1 N2 97.86(15) 3_675 .
N1 Fe1 N2 75.08(16) 2_765 2_765
N1 Fe1 N2 164.92(17) . 2_765
N1 Fe1 N2 96.32(16) 3_675 2_765
N2 Fe1 N2 97.86(15) 3_675 2_765
N2 Fe1 N2 97.86(15) . 2_765
O3 Cl2 O4 110.4(4) . .
O3 Cl2 O4 110.4(4) . 3_565
O4 Cl2 O4 108.6(4) . 3_565
O3 Cl2 O4 110.4(4) . 2_665
O4 Cl2 O4 108.6(4) . 2_665
O4 Cl2 O4 108.6(4) 3_565 2_665
C8 N2 C10 120.0(5) . .
C8 N2 Fe1 113.0(4) . .
C10 N2 Fe1 126.9(4) . .
C12 C11 C16 118.3(6) . .
C12 C11 C10 119.7(5) . .
C16 C11 C10 122.0(5) . .
C7 N1 C6 106.7(5) . .
C7 N1 Fe1 113.5(4) . .
C6 N1 Fe1 139.6(4) . .
N2 C8 C7 116.1(5) . .
N2 C8 H8 122.0 . .
C7 C8 H8 122.0 . .
N1 C7 N3 110.2(5) . .
N1 C7 C8 122.3(5) . .
N3 C7 C8 127.4(5) . .
C5 N3 C7 106.1(5) . .
C5 N3 C4 124.4(5) . .
C7 N3 C4 129.3(5) . .
C10 C9 H9A 109.5 . .
C10 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C10 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N2 C10 C9 115.2(5) . .
N2 C10 C11 109.1(4) . .
C9 C10 C11 109.9(6) . .
N2 C10 H10 107.4 . .
C9 C10 H10 107.5 . .
C11 C10 H10 107.5 . .
C5 C6 N1 108.9(6) . .
C5 C6 H6 125.6 . .
N1 C6 H6 125.6 . .
N3 C4 C3 115.2(6) . .
N3 C4 H4A 108.5 . .
C3 C4 H4A 108.5 . .
N3 C4 H4B 108.5 . .
C3 C4 H4B 108.5 . .
H4A C4 H4B 107.5 . .
C15 C14 C13 121.2(7) . .
C15 C14 H14 119.4 . .
C13 C14 H14 119.4 . .
C14 C13 C12 117.8(8) . .
C14 C13 H13 121.1 . .
C12 C13 H13 121.1 . .
C6 C5 N3 108.0(5) . .
C6 C5 H5 126.0 . .
N3 C5 H5 126.0 . .
C11 C12 C13 122.5(7) . .
C11 C12 H12 118.8 . .
C13 C12 H12 118.8 . .
C15 C16 C11 119.9(7) . .
C15 C16 H16 120.0 . .
C11 C16 H16 120.0 . .
C4 C3 C2 114.3(6) . .
C4 C3 H3A 108.7 . .
C2 C3 H3A 108.7 . .
C4 C3 H3B 108.7 . .
C2 C3 H3B 108.7 . .
H3A C3 H3B 107.6 . .
C14 C15 C16 120.3(7) . .
C14 C15 H15 119.9 . .
C16 C15 H15 119.9 . .
C3 C2 C1 110.1(7) . .
C3 C2 H2A 109.6 . .
C1 C2 H2A 109.6 . .
C3 C2 H2B 109.6 . .
C1 C2 H2B 109.6 . .
H2A C2 H2B 108.1 . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
O1 Cl1 O1 118.2(3) 3_665 2_655
O1 Cl1 O1 118.2(3) 3_665 .
O1 Cl1 O1 118.2(3) 2_655 .
O1 Cl1 O2 97.8(6) 3_665 .
O1 Cl1 O2 97.8(6) 2_655 .
O1 Cl1 O2 97.8(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 2.141(5) 2_765
Fe1 N1 2.141(5) .
Fe1 N1 2.141(5) 3_675
Fe1 N2 2.271(5) 3_675
Fe1 N2 2.271(5) .
Fe1 N2 2.271(5) 2_765
Cl2 O3 1.308(12) .
Cl2 O4 1.329(7) .
Cl2 O4 1.329(7) 3_565
Cl2 O4 1.329(6) 2_665
N2 C8 1.283(7) .
N2 C10 1.486(7) .
C11 C12 1.371(8) .
C11 C16 1.382(8) .
C11 C10 1.520(8) .
N1 C7 1.298(7) .
N1 C6 1.388(7) .
C8 C7 1.432(7) .
C8 H8 0.9300 .
C7 N3 1.385(7) .
N3 C5 1.359(7) .
N3 C4 1.462(8) .
C9 C10 1.517(9) .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10 0.9800 .
C6 C5 1.331(9) .
C6 H6 0.9300 .
C4 C3 1.480(9) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C14 C15 1.358(12) .
C14 C13 1.375(12) .
C14 H14 0.9300 .
C13 C12 1.376(9) .
C13 H13 0.9300 .
C5 H5 0.9300 .
C12 H12 0.9300 .
C16 C15 1.379(10) .
C16 H16 0.9300 .
C3 C2 1.489(9) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C15 H15 0.9300 .
C2 C1 1.532(10) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
Cl1 O1 1.306(8) 3_665
Cl1 O1 1.306(8) 2_655
Cl1 O1 1.306(8) .
Cl1 O2 1.57(3) .
