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#$Date: 2021-08-30 11:37:20 +0300 (Mon, 30 Aug 2021) $
#$Revision: 268287 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/44/1564441.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_1564441
loop_
_publ_author_name
'Han, Jing'
'Li, Qing'
'Yu, Zhong'
'Quan, Chun-yan'
'Liu, Xiang'
'Han, Jia-cai'
_publ_section_title
;
 Light-driven coordination anions-directed regulation of chromism in three
 metal complexes assembled by cyano-equipped dithienylethene ligand
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119666
_journal_paper_doi               10.1016/j.ica.2020.119666
_journal_volume                  509
_journal_year                    2020
_chemical_formula_sum            'C33 H24 F6 N2 O S2'
_chemical_formula_weight         642.66
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 90.43(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.26(2)
_cell_length_b                   13.972(15)
_cell_length_c                   10.816(13)
_cell_measurement_reflns_used    671
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.0038
_cell_measurement_theta_min      2.5795
_cell_volume                     3062(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  bruker-CCD
_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  0.1378
_diffrn_reflns_av_sigmaI/netI    0.1851
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7338
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.240
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       0.0024(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         2697
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.2109
_refine_ls_R_factor_gt           0.1056
_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)+(0.0010P)²+7.2000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2381
_refine_ls_wR_factor_ref         0.2962
_reflns_number_gt                1095
_reflns_number_total             2697
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1.cif
_cod_data_source_block           4
_cod_original_cell_volume        3061(6)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1564441
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.13873(7) 0.16618(10) 0.69260(13) 0.0932(5) Uani 1 1 d . . .
N1 N 0.2849(3) 0.1011(5) 0.0247(5) 0.146(2) Uani 1 1 d . . .
C1 C 0.2621(3) 0.1202(4) 0.1169(6) 0.107(2) Uani 1 1 d . . .
C2 C 0.2323(3) 0.1475(4) 0.2297(5) 0.0887(17) Uani 1 1 d . . .
C3 C 0.2038(3) 0.2364(4) 0.2385(5) 0.0990(19) Uani 1 1 d . . .
H3A H 0.2042 0.2779 0.1714 0.119 Uiso 1 1 calc R . .
C4 C 0.1748(3) 0.2633(4) 0.3467(5) 0.0930(18) Uani 1 1 d . . .
H4A H 0.1554 0.3235 0.3520 0.112 Uiso 1 1 calc R . .
C5 C 0.1735(2) 0.2031(4) 0.4493(5) 0.0772(15) Uani 1 1 d . . .
C6 C 0.2035(3) 0.1151(4) 0.4387(5) 0.0933(18) Uani 1 1 d . . .
H6A H 0.2036 0.0736 0.5058 0.112 Uiso 1 1 calc R . .
C7 C 0.2336(3) 0.0874(4) 0.3297(5) 0.0977(19) Uani 1 1 d . . .
H7A H 0.2546 0.0283 0.3246 0.117 Uiso 1 1 calc R . .
C8 C 0.1389(2) 0.2326(3) 0.5605(4) 0.0725(14) Uani 1 1 d . . .
C9 C 0.1027(2) 0.3127(4) 0.5772(4) 0.0749(15) Uani 1 1 d . . .
H9A H 0.0980 0.3594 0.5165 0.090 Uiso 1 1 calc R . .
C10 C 0.0729(2) 0.3198(3) 0.6928(4) 0.0699(14) Uani 1 1 d . . .
C11 C 0.0895(2) 0.2438(4) 0.7705(4) 0.0816(16) Uani 1 1 d . . .
C12 C 0.0709(3) 0.2296(4) 0.8998(5) 0.106(2) Uani 1 1 d . . .
H12A H 0.0430 0.2813 0.9257 0.159 Uiso 1 1 calc R . .
H12B H 0.1099 0.2280 0.9507 0.159 Uiso 1 1 calc R . .
H12C H 0.0475 0.1701 0.9077 0.159 Uiso 1 1 calc R . .
C13 C 0.0305(2) 0.4005(3) 0.7263(4) 0.0667(14) Uani 1 1 d . . .
C14 C 0.0533(3) 0.5002(4) 0.7053(5) 0.0967(19) Uani 1 1 d . . .
C15 C 0.0000 0.5646(5) 0.7500 0.084(2) Uani 1 2 d S . .
C16 C 0.0000 0.0018(10) 0.7500 0.328(3) Uani 1 2 d SU . 1
H16A H 0.0119 0.0590 0.7063 0.393 Uiso 0.50 1 d PR . 1
H16B H -0.0061 0.0122 0.8369 0.393 Uiso 0.50 1 d PR . 1
C17 C 0.0353(4) -0.1298(10) 0.6785(13) 0.322(3) Uani 0.50 1 d PU . 1
H17A H 0.0720 -0.1257 0.6232 0.387 Uiso 0.50 1 d PRD . 1
H17B H 0.0427 -0.1737 0.7454 0.387 Uiso 0.50 1 d PRD . 1
C18 C 0.0357(14) -0.0485(14) 0.650(2) 0.317(4) Uani 0.50 1 d PU A 2
H18A H 0.0388 0.0185 0.6684 0.475 Uiso 0.50 1 d PR A 2
H18B H -0.0083 -0.0632 0.6226 0.475 Uiso 0.50 1 d PR A 2
C19 C -0.0451(5) -0.0692(15) 0.7049(11) 0.247(11) Uani 0.50 1 d P . 1
H19A H -0.0599 -0.1076 0.7728 0.296 Uiso 0.50 1 d PRD . 1
H19B H -0.0794 -0.0545 0.6463 0.296 Uiso 0.50 1 d PR . 1
F1 F 0.10895(19) 0.5162(3) 0.7709(6) 0.198(2) Uani 1 1 d . . .
F2 F 0.0691(3) 0.5191(3) 0.5914(4) 0.202(2) Uani 1 1 d . . .
F3 F -0.02007(18) 0.6216(3) 0.6618(4) 0.1546(15) Uani 1 1 d . . .
O1 O -0.0034(5) -0.0984(12) 0.6638(9) 0.372(13) Uani 0.50 1 d PD . 1
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
C11 S1 C8 94.2(3) . .
N1 C1 C2 177.6(7) . .
C7 C2 C3 120.3(5) . .
C7 C2 C1 120.6(5) . .
C3 C2 C1 119.0(5) . .
C4 C3 C2 119.5(5) . .
C3 C4 C5 121.8(5) . .
C6 C5 C4 117.5(5) . .
C6 C5 C8 122.5(5) . .
C4 C5 C8 120.0(5) . .
C5 C6 C7 121.2(5) . .
C2 C7 C6 119.6(5) . .
C9 C8 C5 127.6(4) . .
C9 C8 S1 109.5(4) . .
C5 C8 S1 122.9(4) . .
C8 C9 C10 114.7(4) . .
C11 C10 C9 112.4(4) . .
C11 C10 C13 125.3(4) . .
C9 C10 C13 122.3(4) . .
C10 C11 C12 128.0(5) . .
C10 C11 S1 109.1(3) . .
C12 C11 S1 122.9(4) . .
C13 C13 C10 129.7(2) 2_556 .
C13 C13 C14 110.3(3) 2_556 .
C10 C13 C14 120.0(4) . .
F2 C14 F1 104.8(5) . .
F2 C14 C13 114.4(5) . .
F1 C14 C13 109.6(5) . .
F2 C14 C15 111.7(5) . .
F1 C14 C15 109.5(4) . .
C13 C14 C15 106.8(5) . .
F3 C15 F3 104.8(7) 2_556 .
F3 C15 C14 110.7(3) 2_556 2_556
F3 C15 C14 112.6(3) . 2_556
F3 C15 C14 112.6(3) 2_556 .
F3 C15 C14 110.7(3) . .
C14 C15 C14 105.7(7) 2_556 .
C19 C16 C19 92.2(17) . 2_556
C19 C16 O1 37.9(6) . .
C19 C16 O1 68.6(9) 2_556 .
C19 C16 O1 68.6(9) . 2_556
C19 C16 O1 37.9(6) 2_556 2_556
O1 C16 O1 67.4(9) . 2_556
O1 C17 C19 89.0(14) . 2_556
O1 C17 C19 18.9(7) . .
C19 C17 C19 74.3(9) 2_556 .
O1 C17 O1 75.2(12) . 2_556
C19 C17 O1 33.5(7) 2_556 2_556
C19 C17 O1 56.4(6) . 2_556
O1 C19 C16 84.2(12) . .
O1 C19 C17 92.0(15) . 2_556
C16 C19 C17 91.4(9) . 2_556
O1 C19 O1 78.8(11) . 2_556
C16 C19 O1 62.4(8) . 2_556
C17 C19 O1 31.0(4) 2_556 2_556
O1 C19 C17 16.5(7) . .
C16 C19 C17 79.1(7) . .
C17 C19 C17 76.5(10) 2_556 .
O1 C19 C17 62.4(8) 2_556 .
C17 O1 C19 144.6(14) . .
C17 O1 C16 105.9(15) . .
C19 O1 C16 57.8(12) . .
C17 O1 C19 60.0(13) . 2_556
C19 O1 C19 90.8(12) . 2_556
C16 O1 C19 49.0(7) . 2_556
C17 O1 C17 91.7(9) . 2_556
C19 O1 C17 54.5(10) . 2_556
C16 O1 C17 72.8(6) . 2_556
C19 O1 C17 61.1(7) 2_556 2_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C11 1.700(5) .
S1 C8 1.704(5) .
N1 C1 1.134(7) .
C1 C2 1.418(8) .
C2 C7 1.369(7) .
C2 C3 1.373(8) .
C3 C4 1.366(7) .
C4 C5 1.393(7) .
C5 C6 1.377(7) .
C5 C8 1.456(6) .
C6 C7 1.387(7) .
C8 C9 1.351(6) .
C9 C10 1.396(6) .
C10 C11 1.394(7) .
C10 C13 1.464(6) .
C11 C12 1.465(7) .
C13 C13 1.340(8) 2_556
C13 C14 1.487(7) .
C14 F2 1.302(7) .
C14 F1 1.347(7) .
C14 C15 1.488(7) .
C15 F3 1.306(6) 2_556
C15 F3 1.306(6) .
C15 C14 1.488(7) 2_556
C16 C19 1.432(17) .
C16 C19 1.432(17) 2_556
C16 O1 1.68(2) .
C16 O1 1.68(2) 2_556
C17 O1 0.910(8) .
C17 C19 1.53(2) 2_556
C17 C19 1.858(17) .
C17 O1 1.881(18) 2_556
C19 O1 1.040(14) .
C19 C17 1.53(2) 2_556
C19 O1 1.767(18) 2_556
O1 C19 1.767(18) 2_556
O1 C17 1.881(18) 2_556
