#------------------------------------------------------------------------------
#$Date: 2023-03-04 20:35:22 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281533 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/22/7062245.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_7062245
loop_
_publ_author_name
'Mironova, Olga A.'
'Ryadun, Aleksey A.'
'Sukhikh, Taisiya S.'
'Pushkarevsky, Nikolay A.'
'Konchenko, Sergey N.'
_publ_section_title
;
 Synthesis and photophysical properties of rare earth (La, Nd, Gd, Y, Ho)
 complexes with silanediamido ligands bearing a chelating
 phenylbenzothiazole chromophore
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3406
_journal_page_last               3416
_journal_paper_doi               10.1039/D2NJ05540F
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C28 H24 N4 S2 Si'
_chemical_formula_sum            'C28 H24 N4 S2 Si'
_chemical_formula_weight         508.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-10-31
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-11-05 deposited with the CCDC.	2022-12-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.782(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.4530(9)
_cell_length_b                   11.5979(5)
_cell_length_c                   19.0911(8)
_cell_measurement_reflns_used    7782
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.31
_cell_volume                     4991.9(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker APEXII CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24874
_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         26.399
_diffrn_reflns_theta_min         2.320
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.287
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0627 before and 0.0528 after correction. The Ratio of minimum to maximum transmission is 0.8791. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_description       prism
_exptl_crystal_F_000             2128
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         5102
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0543
_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)+(0.0370P)²+8.3559P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1119
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4454
_reflns_number_total             5102
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj05540f2.cif
_cod_data_source_block           moa219
_cod_depositor_comments
'Adding full bibliography for 7062243--7062251.cif.'
_cod_database_code               7062245
_shelx_shelxl_version_number     2017/1
_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_max   0.945
_shelx_estimated_absorpt_t_min   0.932
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N4-H4 = N2-H2
 0.86 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C10(H10), C11(H11), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19),
 C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27), C28(H28)
3.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C26(H26A,H26B,H26C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.73552(3) 0.25195(5) 0.17047(4) 0.02404(16) Uani 1 1 d . . . . .
S2 S 0.66316(3) 0.81472(6) 0.46262(3) 0.02687(17) Uani 1 1 d . . . . .
Si1 Si 0.53683(3) 0.59244(5) 0.12946(4) 0.01696(16) Uani 1 1 d . . . . .
N1 N 0.62298(8) 0.29712(16) 0.10851(11) 0.0192(4) Uani 1 1 d . . . . .
N2 N 0.58311(8) 0.52268(17) 0.09286(11) 0.0175(4) Uani 1 1 d D . . . .
H2 H 0.5778(11) 0.4502(15) 0.0917(14) 0.021 Uiso 1 1 d DR . . . .
N3 N 0.60290(8) 0.83401(17) 0.31753(11) 0.0202(4) Uani 1 1 d . . . . .
N4 N 0.57898(9) 0.64593(18) 0.21963(11) 0.0201(4) Uani 1 1 d D . . . .
H4 H 0.5735(11) 0.7158(16) 0.2282(15) 0.024 Uiso 1 1 d DR . . . .
C1 C 0.67485(10) 0.34504(19) 0.12701(12) 0.0163(5) Uani 1 1 d . . . . .
C2 C 0.68558(9) 0.46690(19) 0.11603(12) 0.0160(5) Uani 1 1 d . . . . .
C3 C 0.64075(9) 0.55166(19) 0.10255(12) 0.0156(5) Uani 1 1 d . . . . .
C4 C 0.60118(10) 0.9417(2) 0.34929(13) 0.0209(5) Uani 1 1 d . . . . .
C5 C 0.64273(10) 0.6388(2) 0.35550(13) 0.0200(5) Uani 1 1 d . . . . .
C6 C 0.63313(10) 0.7594(2) 0.36917(13) 0.0196(5) Uani 1 1 d . . . . .
C7 C 0.62803(11) 0.1814(2) 0.12777(13) 0.0202(5) Uani 1 1 d . . . . .
C8 C 0.74242(10) 0.5016(2) 0.12313(13) 0.0206(5) Uani 1 1 d . . . . .
H8 H 0.772117 0.444659 0.130682 0.025 Uiso 1 1 calc R . . . .
C9 C 0.61644(10) 0.5865(2) 0.28280(13) 0.0202(5) Uani 1 1 d . . . . .
C10 C 0.65654(10) 0.6670(2) 0.10052(13) 0.0210(5) Uani 1 1 d . . . . .
H10 H 0.627490 0.725174 0.093067 0.025 Uiso 1 1 calc R . . . .
C11 C 0.62829(10) 0.4691(2) 0.27675(14) 0.0244(5) Uani 1 1 d . . . . .
H11 H 0.611710 0.432914 0.228402 0.029 Uiso 1 1 calc R . . . .
C12 C 0.63122(10) 0.9472(2) 0.42857(14) 0.0239(5) Uani 1 1 d . . . . .
C13 C 0.68637(11) 0.1403(2) 0.16221(13) 0.0223(5) Uani 1 1 d . . . . .
C14 C 0.49835(11) 0.7200(2) 0.07414(14) 0.0251(6) Uani 1 1 d . . . . .
H14A H 0.526761 0.767648 0.062327 0.038 Uiso 1 1 calc GR . . . .
H14B H 0.481195 0.765167 0.103984 0.038 Uiso 1 1 calc GR . . . .
H14C H 0.466697 0.694727 0.026776 0.038 Uiso 1 1 calc GR . . . .
C15 C 0.71300(11) 0.6986(2) 0.10902(14) 0.0246(5) Uani 1 1 d . . . . .
H15 H 0.722314 0.777941 0.107740 0.029 Uiso 1 1 calc R . . . .
C16 C 0.75641(10) 0.6160(2) 0.11944(14) 0.0248(6) Uani 1 1 d . . . . .
H16 H 0.795088 0.637787 0.123955 0.030 Uiso 1 1 calc R . . . .
C17 C 0.67853(11) 0.5703(2) 0.41707(14) 0.0282(6) Uani 1 1 d . . . . .
H17 H 0.696367 0.604942 0.465772 0.034 Uiso 1 1 calc R . . . .
C18 C 0.69858(13) 0.0260(2) 0.18604(14) 0.0295(6) Uani 1 1 d . . . . .
H18 H 0.738205 -0.001394 0.208963 0.035 Uiso 1 1 calc R . . . .
C19 C 0.58075(12) 0.1065(2) 0.11630(15) 0.0289(6) Uani 1 1 d . . . . .
H19 H 0.540948 0.132432 0.092390 0.035 Uiso 1 1 calc R . . . .
C20 C 0.57315(11) 1.0393(2) 0.30960(15) 0.0286(6) Uani 1 1 d . . . . .
H20 H 0.552944 1.036781 0.255938 0.034 Uiso 1 1 calc R . . . .
C21 C 0.57488(11) 1.1403(2) 0.34886(16) 0.0327(6) Uani 1 1 d . . . . .
H21 H 0.555812 1.207520 0.322035 0.039 Uiso 1 1 calc R . . . .
C22 C 0.59302(14) -0.0062(2) 0.14039(16) 0.0351(7) Uani 1 1 d . . . . .
H22 H 0.561149 -0.057878 0.133148 0.042 Uiso 1 1 calc R . . . .
C23 C 0.63277(12) 1.0485(2) 0.46834(15) 0.0318(6) Uani 1 1 d . . . . .
H23 H 0.652792 1.051454 0.522020 0.038 Uiso 1 1 calc R . . . .
C24 C 0.60462(12) 1.1440(3) 0.42800(16) 0.0355(7) Uani 1 1 d . . . . .
H24 H 0.605322 1.213971 0.454230 0.043 Uiso 1 1 calc R . . . .
C25 C 0.66304(11) 0.4049(2) 0.33841(15) 0.0296(6) Uani 1 1 d . . . . .
H25 H 0.669529 0.325480 0.332247 0.035 Uiso 1 1 calc R . . . .
C26 C 0.48375(11) 0.4776(2) 0.12893(16) 0.0285(6) Uani 1 1 d . . . . .
H26A H 0.461006 0.453014 0.076536 0.043 Uiso 1 1 calc GR . . . .
H26B H 0.456583 0.507506 0.151178 0.043 Uiso 1 1 calc GR . . . .
H26C H 0.505646 0.411651 0.158812 0.043 Uiso 1 1 calc GR . . . .
C27 C 0.65105(14) -0.0457(2) 0.17507(15) 0.0338(7) Uani 1 1 d . . . . .
H27 H 0.658029 -0.123614 0.191503 0.041 Uiso 1 1 calc R . . . .
C28 C 0.68872(12) 0.4554(2) 0.40962(16) 0.0332(6) Uani 1 1 d . . . . .
H28 H 0.712875 0.411361 0.452369 0.040 Uiso 1 1 calc R . . . .
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'
Si Si 0.0817 0.0704 '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
C13 S1 C1 89.27(11) . . ?
C12 S2 C6 89.55(12) . . ?
N2 Si1 N4 109.51(9) . . ?
N2 Si1 C14 114.10(11) . . ?
N2 Si1 C26 103.05(11) . . ?
N4 Si1 C14 104.78(10) . . ?
N4 Si1 C26 113.92(12) . . ?
C14 Si1 C26 111.75(12) . . ?
C1 N1 C7 111.37(19) . . ?
C3 N2 Si1 128.09(16) . . ?
C6 N3 C4 111.62(19) . . ?
C9 N4 Si1 128.52(17) . . ?
N1 C1 S1 114.86(17) . . ?
N1 C1 C2 125.6(2) . . ?
C2 C1 S1 119.55(16) . . ?
C3 C2 C1 121.63(19) . . ?
C8 C2 C1 119.2(2) . . ?
C8 C2 C3 119.1(2) . . ?
N2 C3 C2 121.9(2) . . ?
N2 C3 C10 120.3(2) . . ?
C10 C3 C2 117.7(2) . . ?
N3 C4 C12 114.7(2) . . ?
C20 C4 N3 125.8(2) . . ?
C20 C4 C12 119.5(2) . . ?
C9 C5 C6 122.8(2) . . ?
C17 C5 C6 118.9(2) . . ?
C17 C5 C9 118.3(2) . . ?
N3 C6 S2 114.52(18) . . ?
N3 C6 C5 125.7(2) . . ?
C5 C6 S2 119.74(18) . . ?
N1 C7 C13 115.1(2) . . ?
N1 C7 C19 125.4(2) . . ?
C19 C7 C13 119.5(2) . . ?
C16 C8 C2 121.8(2) . . ?
N4 C9 C5 122.4(2) . . ?
N4 C9 C11 119.9(2) . . ?
C11 C9 C5 117.6(2) . . ?
C15 C10 C3 121.9(2) . . ?
C25 C11 C9 122.2(2) . . ?
C4 C12 S2 109.60(19) . . ?
C23 C12 S2 129.1(2) . . ?
C23 C12 C4 121.3(2) . . ?
C7 C13 S1 109.41(18) . . ?
C18 C13 S1 128.8(2) . . ?
C18 C13 C7 121.7(2) . . ?
C10 C15 C16 120.6(2) . . ?
C8 C16 C15 118.8(2) . . ?
C28 C17 C5 122.7(2) . . ?
C27 C18 C13 117.5(2) . . ?
C22 C19 C7 118.6(3) . . ?
C21 C20 C4 119.4(2) . . ?
C20 C21 C24 120.3(3) . . ?
C19 C22 C27 121.4(3) . . ?
C24 C23 C12 118.3(2) . . ?
C23 C24 C21 121.2(3) . . ?
C11 C25 C28 120.4(3) . . ?
C18 C27 C22 121.3(2) . . ?
C17 C28 C25 118.7(2) . . ?
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
S1 C1 1.761(2) . ?
S1 C13 1.732(3) . ?
S2 C6 1.766(2) . ?
S2 C12 1.732(3) . ?
Si1 N2 1.7423(19) . ?
Si1 N4 1.742(2) . ?
Si1 C14 1.849(2) . ?
Si1 C26 1.857(3) . ?
N1 C1 1.302(3) . ?
N1 C7 1.384(3) . ?
N2 C3 1.390(3) . ?
N3 C4 1.396(3) . ?
N3 C6 1.305(3) . ?
N4 C9 1.383(3) . ?
C1 C2 1.467(3) . ?
C2 C3 1.420(3) . ?
C2 C8 1.402(3) . ?
C3 C10 1.397(3) . ?
C4 C12 1.405(3) . ?
C4 C20 1.387(4) . ?
C5 C6 1.459(3) . ?
C5 C9 1.420(3) . ?
C5 C17 1.408(3) . ?
C7 C13 1.403(3) . ?
C7 C19 1.394(3) . ?
C8 C16 1.379(3) . ?
C9 C11 1.407(3) . ?
C10 C15 1.376(3) . ?
C11 C25 1.374(3) . ?
C12 C23 1.391(4) . ?
C13 C18 1.396(3) . ?
C15 C16 1.386(3) . ?
C17 C28 1.373(4) . ?
C18 C27 1.377(4) . ?
C19 C22 1.379(4) . ?
C20 C21 1.382(4) . ?
C21 C24 1.401(4) . ?
C22 C27 1.391(4) . ?
C23 C24 1.373(4) . ?
C25 C28 1.387(4) . ?
