#------------------------------------------------------------------------------
#$Date: 2017-01-09 05:12:46 +0200 (Mon, 09 Jan 2017) $
#$Revision: 190098 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/10/7041000.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_7041000
loop_
_publ_author_name
'Wang, Jun-Li'
'Liu, Qiang'
'Lv, Xiao-Jin'
'Wang, Rui-Lin'
'Duan, Chun-Ying'
'Liu, Tao'
_publ_section_title
;
 Magnetic fluorescent bifunctional spin-crossover complexes.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18552
_journal_page_last               18558
_journal_paper_doi               10.1039/c6dt03714c
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C48 H32 Fe N14 Se2'
_chemical_formula_weight         1018.64
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-10-13 deposited with the CCDC.
2016-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                70.170(2)
_cell_angle_beta                 78.101(2)
_cell_angle_gamma                83.778(2)
_cell_formula_units_Z            1
_cell_length_a                   9.1743(3)
_cell_length_b                   9.6666(4)
_cell_length_c                   12.7883(5)
_cell_measurement_reflns_used    6593
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.24
_cell_volume                     1043.04(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14559
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.510
_diffrn_reflns_theta_min         2.242
_exptl_absorpt_coefficient_mu    2.163
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         4786
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0145P)²+1.3962P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.0761
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3718
_reflns_number_total             4786
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt03714c2.cif
_cod_data_source_block           2_90K
_cod_depositor_comments
'Adding full bibliography for 7040998--7041001.cif.'
_cod_database_code               7041000
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.625
_shelx_estimated_absorpt_t_max   0.672
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Fe1 Fe 0.5000 1.0000 0.5000 0.01287(12) Uani 1 2 d S . P
Se1 Se 0.28664(3) 1.41412(3) 0.22687(3) 0.02158(9) Uani 1 1 d . . .
N1 N 0.4248(2) 1.1840(2) 0.40180(19) 0.0159(5) Uani 1 1 d . . .
N2 N 0.2918(2) 0.9565(2) 0.58968(19) 0.0149(5) Uani 1 1 d . . .
N3 N 0.4231(2) 0.9064(2) 0.40884(18) 0.0149(5) Uani 1 1 d . . .
N4 N 0.4702(2) 0.8968(2) 0.30210(19) 0.0168(5) Uani 1 1 d . . .
N5 N 0.2349(2) 0.8346(2) 0.36225(19) 0.0160(5) Uani 1 1 d . . .
N6 N 0.0900(2) 0.7847(2) 0.38176(19) 0.0176(5) Uani 1 1 d . . .
N7 N 0.2454(3) 0.9066(3) 0.1095(2) 0.0271(6) Uani 1 1 d . . .
C1 C 0.3704(3) 1.2743(3) 0.3332(2) 0.0145(5) Uani 1 1 d . . .
C2 C 0.2322(3) 0.9860(3) 0.6853(2) 0.0177(6) Uani 1 1 d . . .
H2 H 0.2887 1.0388 0.7125 0.021 Uiso 1 1 calc R U .
C3 C 0.0913(3) 0.9425(3) 0.7461(2) 0.0206(6) Uani 1 1 d . . .
H3 H 0.0529 0.9660 0.8132 0.025 Uiso 1 1 calc R U .
C4 C 0.0076(3) 0.8650(3) 0.7085(2) 0.0209(6) Uani 1 1 d . . .
H4 H -0.0874 0.8317 0.7505 0.025 Uiso 1 1 calc R U .
C5 C 0.0648(3) 0.8365(3) 0.6080(2) 0.0191(6) Uani 1 1 d . . .
H5 H 0.0093 0.7847 0.5793 0.023 Uiso 1 1 calc R U .
C6 C 0.2050(3) 0.8855(3) 0.5509(2) 0.0152(5) Uani 1 1 d . . .
C7 C 0.2832(3) 0.8702(3) 0.4438(2) 0.0146(5) Uani 1 1 d . . .
C8 C 0.3554(3) 0.8545(3) 0.2743(2) 0.0170(6) Uani 1 1 d . . .
C9 C 0.3631(3) 0.8481(3) 0.1596(2) 0.0193(6) Uani 1 1 d . . .
C10 C 0.4919(3) 0.7918(3) 0.1080(2) 0.0229(6) Uani 1 1 d . . .
H10 H 0.5732 0.7545 0.1466 0.028 Uiso 1 1 calc R U .
C11 C 0.4998(4) 0.7908(3) -0.0011(3) 0.0298(7) Uani 1 1 d . . .
H11 H 0.5861 0.7513 -0.0384 0.036 Uiso 1 1 calc R U .
C12 C 0.3807(4) 0.8480(3) -0.0542(3) 0.0313(7) Uani 1 1 d . . .
H12 H 0.3822 0.8475 -0.1286 0.038 Uiso 1 1 calc R U .
C13 C 0.2581(4) 0.9064(4) 0.0029(3) 0.0349(8) Uani 1 1 d . . .
H13 H 0.1778 0.9491 -0.0357 0.042 Uiso 1 1 calc R U .
C14 C 0.0712(3) 0.7046(3) 0.3252(2) 0.0178(6) Uani 1 1 d . . .
H14 H 0.1505 0.6874 0.2696 0.021 Uiso 1 1 calc R U .
C15 C -0.0734(3) 0.6382(3) 0.3459(2) 0.0176(6) Uani 1 1 d . . .
C16 C -0.1595(3) 0.5979(3) 0.4522(2) 0.0187(6) Uani 1 1 d . . .
H16 H -0.1322 0.6256 0.5099 0.022 Uiso 1 1 calc R U .
C17 C -0.2875(3) 0.5163(3) 0.4769(3) 0.0215(6) Uani 1 1 d . . .
H17 H -0.3466 0.4903 0.5506 0.026 Uiso 1 1 calc R U .
C18 C -0.3268(3) 0.4743(3) 0.3949(3) 0.0214(6) Uani 1 1 d . . .
H18 H -0.4110 0.4157 0.4134 0.026 Uiso 1 1 calc R U .
C19 C -0.2448(3) 0.5163(3) 0.2833(2) 0.0191(6) Uani 1 1 d . . .
C20 C -0.2860(3) 0.4762(3) 0.1971(3) 0.0243(6) Uani 1 1 d . . .
H20 H -0.3671 0.4137 0.2155 0.029 Uiso 1 1 calc R U .
C21 C -0.2120(3) 0.5253(3) 0.0884(3) 0.0289(7) Uani 1 1 d . . .
H21 H -0.2414 0.4972 0.0316 0.035 Uiso 1 1 calc R U .
C22 C -0.0911(3) 0.6184(3) 0.0605(3) 0.0275(7) Uani 1 1 d . . .
H22 H -0.0423 0.6566 -0.0159 0.033 Uiso 1 1 calc R U .
C23 C -0.0440(3) 0.6536(3) 0.1427(2) 0.0224(6) Uani 1 1 d . . .
H23 H 0.0398 0.7130 0.1231 0.027 Uiso 1 1 calc R U .
C24 C -0.1180(3) 0.6033(3) 0.2561(2) 0.0175(6) 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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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 180.00(10) . 2_676
N1 Fe1 N3 94.54(9) . 2_676
N1 Fe1 N3 85.46(9) 2_676 2_676
N1 Fe1 N3 85.46(9) . .
N1 Fe1 N3 94.54(9) 2_676 .
N3 Fe1 N3 180.00(10) 2_676 .
N1 Fe1 N2 89.93(8) . 2_676
N1 Fe1 N2 90.06(8) 2_676 2_676
N3 Fe1 N2 79.62(9) 2_676 2_676
N3 Fe1 N2 100.38(9) . 2_676
N1 Fe1 N2 90.07(8) . .
N1 Fe1 N2 89.93(8) 2_676 .
N3 Fe1 N2 100.38(9) 2_676 .
N3 Fe1 N2 79.62(9) . .
N2 Fe1 N2 180.00(13) 2_676 .
C1 N1 Fe1 165.6(2) . .
C2 N2 C6 116.9(2) . .
C2 N2 Fe1 126.62(18) . .
C6 N2 Fe1 116.48(18) . .
C7 N3 N4 108.9(2) . .
C7 N3 Fe1 115.19(18) . .
N4 N3 Fe1 134.19(17) . .
C8 N4 N3 106.8(2) . .
C7 N5 C8 105.2(2) . .
C7 N5 N6 120.3(2) . .
C8 N5 N6 134.4(2) . .
C14 N6 N5 116.0(2) . .
C9 N7 C13 115.6(3) . .
N1 C1 Se1 179.9(3) . .
N2 C2 C3 122.7(2) . .
N2 C2 H2 118.6 . .
C3 C2 H2 118.6 . .
C4 C3 C2 119.7(3) . .
C4 C3 H3 120.2 . .
C2 C3 H3 120.2 . .
C3 C4 C5 118.8(3) . .
C3 C4 H4 120.6 . .
C5 C4 H4 120.6 . .
C6 C5 C4 118.3(2) . .
C6 C5 H5 120.8 . .
C4 C5 H5 120.8 . .
N2 C6 C5 123.5(2) . .
N2 C6 C7 109.5(2) . .
C5 C6 C7 126.9(2) . .
N3 C7 N5 109.3(2) . .
N3 C7 C6 118.7(2) . .
N5 C7 C6 131.7(2) . .
N4 C8 N5 109.7(2) . .
N4 C8 C9 120.8(2) . .
N5 C8 C9 129.1(2) . .
N7 C9 C10 124.2(3) . .
N7 C9 C8 116.6(2) . .
C10 C9 C8 119.0(2) . .
C9 C10 C11 118.6(3) . .
C9 C10 H10 120.7 . .
C11 C10 H10 120.7 . .
C12 C11 C10 118.8(3) . .
C12 C11 H11 120.6 . .
C10 C11 H11 120.6 . .
C11 C12 C13 118.6(3) . .
C11 C12 H12 120.7 . .
C13 C12 H12 120.7 . .
N7 C13 C12 124.3(3) . .
N7 C13 H13 117.9 . .
C12 C13 H13 117.9 . .
N6 C14 C15 120.0(2) . .
N6 C14 H14 120.0 . .
C15 C14 H14 120.0 . .
C16 C15 C24 120.0(2) . .
C16 C15 C14 120.3(2) . .
C24 C15 C14 119.4(2) . .
C15 C16 C17 120.9(3) . .
C15 C16 H16 119.5 . .
C17 C16 H16 119.5 . .
C18 C17 C16 120.0(3) . .
C18 C17 H17 120.0 . .
C16 C17 H17 120.0 . .
C17 C18 C19 121.4(3) . .
C17 C18 H18 119.3 . .
C19 C18 H18 119.3 . .
C18 C19 C20 122.0(3) . .
C18 C19 C24 119.1(3) . .
C20 C19 C24 118.9(3) . .
C21 C20 C19 121.4(3) . .
C21 C20 H20 119.3 . .
C19 C20 H20 119.3 . .
C20 C21 C22 119.5(3) . .
C20 C21 H21 120.2 . .
C22 C21 H21 120.2 . .
C23 C22 C21 120.5(3) . .
C23 C22 H22 119.8 . .
C21 C22 H22 119.8 . .
C22 C23 C24 121.0(3) . .
C22 C23 H23 119.5 . .
C24 C23 H23 119.5 . .
C23 C24 C19 118.5(3) . .
C23 C24 C15 123.2(2) . .
C19 C24 C15 118.3(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 1.947(2) .
Fe1 N1 1.947(2) 2_676
Fe1 N3 1.967(2) 2_676
Fe1 N3 1.967(2) .
Fe1 N2 2.021(2) 2_676
Fe1 N2 2.021(2) .
Se1 C1 1.796(3) .
N1 C1 1.161(3) .
N2 C2 1.342(3) .
N2 C6 1.365(3) .
N3 C7 1.314(3) .
N3 N4 1.376(3) .
N4 C8 1.323(3) .
N5 C7 1.366(3) .
N5 C8 1.382(3) .
N5 N6 1.409(3) .
N6 C14 1.270(3) .
N7 C9 1.343(3) .
N7 C13 1.345(4) .
C2 C3 1.391(4) .
C2 H2 0.9500 .
C3 C4 1.380(4) .
C3 H3 0.9500 .
C4 C5 1.390(4) .
C4 H4 0.9500 .
C5 C6 1.386(4) .
C5 H5 0.9500 .
C6 C7 1.457(4) .
C8 C9 1.476(4) .
C9 C10 1.382(4) .
C10 C11 1.385(4) .
C10 H10 0.9500 .
C11 C12 1.372(4) .
C11 H11 0.9500 .
C12 C13 1.387(5) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 C15 1.472(4) .
C14 H14 0.9500 .
C15 C16 1.374(4) .
C15 C24 1.443(4) .
C16 C17 1.407(4) .
C16 H16 0.9500 .
C17 C18 1.367(4) .
C17 H17 0.9500 .
C18 C19 1.414(4) .
C18 H18 0.9500 .
C19 C20 1.415(4) .
C19 C24 1.424(4) .
C20 C21 1.361(4) .
C20 H20 0.9500 .
C21 C22 1.415(4) .
C21 H21 0.9500 .
C22 C23 1.368(4) .
C22 H22 0.9500 .
C23 C24 1.410(4) .
C23 H23 0.9500 .
