#------------------------------------------------------------------------------
#$Date: 2017-01-09 05:12:46 +0200 (Mon, 09 Jan 2017) $
#$Revision: 190098 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/09/7040999.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_7040999
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 S2'
_chemical_formula_weight         924.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-10-10 deposited with the CCDC.
2016-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.909(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.2742(11)
_cell_length_b                   22.857(2)
_cell_length_c                   9.2335(9)
_cell_measurement_reflns_used    4869
_cell_measurement_temperature    282(2)
_cell_measurement_theta_max      25.15
_cell_measurement_theta_min      2.38
_cell_volume                     2163.3(4)
_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      282(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.901
_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  0.0513
_diffrn_reflns_av_unetI/netI     0.0672
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.901
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            15422
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.660
_diffrn_reflns_theta_min         2.177
_exptl_absorpt_coefficient_mu    0.499
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         4556
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0398P)²+1.1695P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1165
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2905
_reflns_number_total             4556
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt03714c2.cif
_cod_data_source_block           1_282K
_cod_depositor_comments
'Adding full bibliography for 7040998--7041001.cif.'
_cod_database_code               7040999
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_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 0.5000 0.5000 0.03797(17) Uani 1 2 d S . P
S1 S 0.24660(10) 0.58448(5) 0.86315(12) 0.0896(4) Uani 1 1 d . . .
N1 N 0.4147(3) 0.54682(11) 0.6630(3) 0.0596(7) Uani 1 1 d . . .
N2 N 0.3075(2) 0.45891(9) 0.4514(2) 0.0434(6) Uani 1 1 d . . .
N3 N 0.3964(2) 0.55778(9) 0.3437(2) 0.0408(5) Uani 1 1 d . . .
N4 N 0.4187(2) 0.61259(9) 0.2897(2) 0.0419(5) Uani 1 1 d . . .
N5 N 0.21119(19) 0.59061(9) 0.2482(2) 0.0367(5) Uani 1 1 d . . .
N6 N 0.0756(2) 0.59036(10) 0.2133(2) 0.0451(6) Uani 1 1 d . . .
N7 N 0.1883(2) 0.72171(10) 0.1958(3) 0.0537(7) Uani 1 1 d . . .
C1 C 0.3449(3) 0.56240(12) 0.7454(3) 0.0491(7) Uani 1 1 d . . .
C2 C 0.2709(3) 0.40759(13) 0.5031(3) 0.0597(9) Uani 1 1 d . . .
H2 H 0.3311 0.3864 0.5618 0.072 Uiso 1 1 calc R U .
C3 C 0.1489(3) 0.38455(15) 0.4740(4) 0.0745(10) Uani 1 1 d . . .
H3 H 0.1267 0.3486 0.5122 0.089 Uiso 1 1 calc R U .
C4 C 0.0611(3) 0.41534(15) 0.3881(4) 0.0789(11) Uani 1 1 d . . .
H4 H -0.0223 0.4006 0.3669 0.095 Uiso 1 1 calc R U .
C5 C 0.0958(3) 0.46840(13) 0.3323(4) 0.0646(9) Uani 1 1 d . . .
H5 H 0.0370 0.4897 0.2722 0.078 Uiso 1 1 calc R U .
C6 C 0.2195(3) 0.48942(11) 0.3673(3) 0.0410(7) Uani 1 1 d . . .
C7 C 0.2727(2) 0.54496(11) 0.3191(3) 0.0366(6) Uani 1 1 d . . .
C8 C 0.3069(2) 0.63196(11) 0.2313(3) 0.0363(6) Uani 1 1 d . . .
C9 C 0.2944(3) 0.69129(11) 0.1692(3) 0.0382(6) Uani 1 1 d . . .
C10 C 0.3946(3) 0.71320(13) 0.0946(3) 0.0508(8) Uani 1 1 d . . .
H10 H 0.4674 0.6904 0.0791 0.061 Uiso 1 1 calc R U .
C11 C 0.3849(3) 0.76971(14) 0.0432(3) 0.0589(8) Uani 1 1 d . . .
H11 H 0.4504 0.7856 -0.0094 0.071 Uiso 1 1 calc R U .
C12 C 0.2786(4) 0.80178(13) 0.0704(3) 0.0630(9) Uani 1 1 d . . .
H12 H 0.2704 0.8403 0.0385 0.076 Uiso 1 1 calc R U .
C13 C 0.1836(3) 0.77651(14) 0.1457(4) 0.0673(9) Uani 1 1 d . . .
H13 H 0.1108 0.7989 0.1632 0.081 Uiso 1 1 calc R U .
C14 C 0.0359(2) 0.61743(12) 0.1001(3) 0.0422(7) Uani 1 1 d . . .
H14 H 0.0956 0.6373 0.0468 0.051 Uiso 1 1 calc R U .
C15 C -0.1027(3) 0.61825(12) 0.0508(3) 0.0456(7) Uani 1 1 d . . .
C16 C -0.1847(3) 0.57648(15) 0.0998(4) 0.0691(10) Uani 1 1 d . . .
H16 H -0.1525 0.5494 0.1683 0.083 Uiso 1 1 calc R U .
C17 C -0.3154(3) 0.57377(17) 0.0489(4) 0.0831(12) Uani 1 1 d . . .
H17 H -0.3694 0.5451 0.0837 0.100 Uiso 1 1 calc R U .
C18 C -0.3635(3) 0.61246(17) -0.0501(4) 0.0718(10) Uani 1 1 d . . .
H18 H -0.4502 0.6096 -0.0854 0.086 Uiso 1 1 calc R U .
C19 C -0.2852(3) 0.65728(14) -0.1015(3) 0.0552(8) Uani 1 1 d . . .
C20 C -0.3367(3) 0.69943(18) -0.2007(4) 0.0775(11) Uani 1 1 d . . .
H20 H -0.4242 0.6974 -0.2336 0.093 Uiso 1 1 calc R U .
C21 C -0.2613(4) 0.74285(19) -0.2492(4) 0.0827(12) Uani 1 1 d . . .
H21 H -0.2970 0.7704 -0.3146 0.099 Uiso 1 1 calc R U .
C22 C -0.1305(3) 0.74612(15) -0.2011(4) 0.0677(9) Uani 1 1 d . . .
H22 H -0.0791 0.7760 -0.2348 0.081 Uiso 1 1 calc R U .
C23 C -0.0764(3) 0.70636(13) -0.1057(3) 0.0527(8) Uani 1 1 d . . .
H23 H 0.0115 0.7094 -0.0754 0.063 Uiso 1 1 calc R U .
C24 C -0.1516(3) 0.66043(12) -0.0516(3) 0.0432(7) 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'
S S 0.1246 0.1234 '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
N1 Fe1 N1 180.0 3_666 .
N1 Fe1 N3 87.52(9) 3_666 3_666
N1 Fe1 N3 92.48(9) . 3_666
N1 Fe1 N3 92.48(9) 3_666 .
N1 Fe1 N3 87.52(9) . .
N3 Fe1 N3 180.0 3_666 .
N1 Fe1 N2 92.85(9) 3_666 .
N1 Fe1 N2 87.15(9) . .
N3 Fe1 N2 105.49(8) 3_666 .
N3 Fe1 N2 74.51(8) . .
N1 Fe1 N2 87.15(9) 3_666 3_666
N1 Fe1 N2 92.85(9) . 3_666
N3 Fe1 N2 74.51(8) 3_666 3_666
N3 Fe1 N2 105.49(8) . 3_666
N2 Fe1 N2 180.0 . 3_666
C1 N1 Fe1 163.2(3) . .
C2 N2 C6 118.0(2) . .
C2 N2 Fe1 124.9(2) . .
C6 N2 Fe1 117.01(17) . .
C7 N3 N4 109.00(19) . .
C7 N3 Fe1 113.81(17) . .
N4 N3 Fe1 134.98(16) . .
C8 N4 N3 107.1(2) . .
C7 N5 C8 105.5(2) . .
C7 N5 N6 121.7(2) . .
C8 N5 N6 132.7(2) . .
C14 N6 N5 116.6(2) . .
C9 N7 C13 115.9(3) . .
N1 C1 S1 179.6(3) . .
N2 C2 C3 123.0(3) . .
C4 C3 C2 118.6(3) . .
C3 C4 C5 119.9(3) . .
C4 C5 C6 118.6(3) . .
N2 C6 C5 121.8(2) . .
N2 C6 C7 112.0(2) . .
C5 C6 C7 126.2(2) . .
N3 C7 N5 109.0(2) . .
N3 C7 C6 121.3(2) . .
N5 C7 C6 129.7(2) . .
N4 C8 N5 109.4(2) . .
N4 C8 C9 121.4(2) . .
N5 C8 C9 129.0(2) . .
N7 C9 C10 123.7(3) . .
N7 C9 C8 117.4(2) . .
C10 C9 C8 118.9(2) . .
C9 C10 C11 118.5(3) . .
C12 C11 C10 119.0(3) . .
C11 C12 C13 118.7(3) . .
N7 C13 C12 124.3(3) . .
N6 C14 C15 121.2(3) . .
C16 C15 C24 119.7(3) . .
C16 C15 C14 119.7(3) . .
C24 C15 C14 120.6(3) . .
C15 C16 C17 121.3(3) . .
C18 C17 C16 120.1(3) . .
C17 C18 C19 121.2(3) . .
C18 C19 C20 121.3(3) . .
C18 C19 C24 119.4(3) . .
C20 C19 C24 119.3(3) . .
C21 C20 C19 121.2(3) . .
C20 C21 C22 119.8(3) . .
C23 C22 C21 121.1(3) . .
C22 C23 C24 121.1(3) . .
C23 C24 C15 124.2(2) . .
C23 C24 C19 117.6(3) . .
C15 C24 C19 118.2(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 2.087(3) 3_666
Fe1 N1 2.087(3) .
Fe1 N3 2.180(2) 3_666
Fe1 N3 2.180(2) .
Fe1 N2 2.208(2) .
Fe1 N2 2.208(2) 3_666
S1 C1 1.615(3) .
N1 C1 1.138(3) .
N2 C2 1.330(3) .
N2 C6 1.346(3) .
N3 C7 1.309(3) .
N3 N4 1.373(3) .
N4 C8 1.312(3) .
N5 C7 1.364(3) .
N5 C8 1.380(3) .
N5 N6 1.408(3) .
N6 C14 1.258(3) .
N7 C9 1.330(3) .
N7 C13 1.335(4) .
C2 C3 1.370(4) .
C3 C4 1.356(5) .
C4 C5 1.374(4) .
C5 C6 1.376(4) .
C6 C7 1.464(3) .
C8 C9 1.474(3) .
C9 C10 1.372(4) .
C10 C11 1.377(4) .
C11 C12 1.353(4) .
C12 C13 1.365(4) .
C14 C15 1.466(3) .
C15 C16 1.370(4) .
C15 C24 1.418(4) .
C16 C17 1.393(4) .
C17 C18 1.342(5) .
C18 C19 1.405(4) .
C19 C20 1.408(4) .
C19 C24 1.419(4) .
C20 C21 1.354(5) .
C21 C22 1.389(5) .
C22 C23 1.358(4) .
C23 C24 1.415(4) .
