#------------------------------------------------------------------------------
#$Date: 2022-02-03 01:52:13 +0200 (Thu, 03 Feb 2022) $
#$Revision: 272434 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/94/7709407.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_7709407
loop_
_publ_author_name
'Mukhopadhyay, Suman'
'Porwal, Pragti'
'Kundu, Bidyut Kumar'
'Upadhyay, Shrish Nath'
'Sinha, Nilima'
'Ganguly, Rakesh'
'Grabchev, Ivo'
'Pakhira, Srimanta'
_publ_section_title
;
 Pyrene based fluorescent Ru(II)-arene complexes towards significant
 biological applications: catalytic potential, DNA/protein binding, two
 photon cell imaging and in vitro cytotoxicity
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT04093F
_journal_year                    2022
_chemical_formula_sum            'C28 H19 Cl N2 O Ru S'
_chemical_formula_weight         568.03
_chemical_name_common            1aprc
_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   geom
_audit_update_record
;
2021-06-26 deposited with the CCDC.	2022-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.7758(16)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.1813(16)
_cell_length_b                   13.2549(9)
_cell_length_c                   14.7463(10)
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    273.(2)
_cell_measurement_theta_max      29.6276
_cell_measurement_theta_min      2.3502
_cell_volume                     4643.1(5)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'XS, VERSION 2013/1'
_diffrn_ambient_temperature      273.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Multilayer Mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            38052
_diffrn_reflns_theta_full        29.64
_diffrn_reflns_theta_max         29.64
_diffrn_reflns_theta_min         3.00
_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Bruker D8 Quest'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.906
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.058
_refine_diff_density_min         -1.031
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         6542
_refine_ls_number_restraints     519
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0334P)²+10.1500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.0789
_reflns_number_gt                5863
_reflns_number_total             6542
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt04093f2.cif
_cod_data_source_block           rgsm06
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7709407
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru1 0.38687(2) 0.50333(2) 0.00960(2) 0.01570(5) Uani d . . . 1.0 . .
C C1 0.33683(9) 0.36663(15) 0.00796(17) 0.0317(4) Uani d . . . 1.0 . .
H H1 0.299089 0.371143 0.022898 0.038 Uiso calc U . R 1.0 . .
C C2 0.38334(11) 0.35869(15) 0.07974(16) 0.0343(5) Uani d . . . 1.0 . .
H H2 0.377811 0.357308 0.143893 0.041 Uiso calc U . R 1.0 . .
C C3 0.43813(11) 0.37259(16) 0.06044(19) 0.0388(5) Uani d . . . 1.0 . .
H H3 0.469899 0.381206 0.11186 0.047 Uiso calc U . R 1.0 . .
C C4 0.44573(10) 0.39330(16) -0.0290(2) 0.0382(5) Uani d . . . 1.0 . .
H H4 0.48263 0.415678 -0.039538 0.046 Uiso calc U . R 1.0 . .
C C5 0.39819(12) 0.40160(16) -0.10049(16) 0.0366(5) Uani d . . . 1.0 . .
H H5 0.402803 0.429745 -0.16008 0.044 Uiso calc U . R 1.0 . .
C C6 0.34390(10) 0.38710(15) -0.08295(16) 0.0326(4) Uani d . . . 1.0 . .
H H6 0.311196 0.405176 -0.130086 0.039 Uiso calc U . R 1.0 . .
C C7 0.37342(7) 0.68865(13) -0.08574(11) 0.0170(3) Uani d . . . 1.0 . .
C C8 0.38139(7) 0.76538(13) -0.15410(12) 0.0189(3) Uani d . . . 1.0 . .
S S1 0.44551(3) 0.77716(7) -0.18634(6) 0.0279(2) Uani d U P D 0.813(3) A 1
C C9 0.3426(2) 0.8283(6) -0.2054(6) 0.0274(11) Uani d U P D 0.813(3) A 1
H H9 0.305405 0.83257 -0.197442 0.033 Uiso calc U P R 0.813(3) A 1
C C10 0.3641(2) 0.8857(5) -0.2709(6) 0.0278(9) Uani d U P D 0.813(3) A 1
H H10 0.343006 0.930884 -0.311611 0.033 Uiso calc U P R 0.813(3) A 1
C C11 0.4199(2) 0.8669(4) -0.2673(2) 0.0295(8) Uani d U P D 0.813(3) A 1
H H11 0.441625 0.898954 -0.304522 0.035 Uiso calc U P R 0.813(3) A 1
S S1A 0.3271(2) 0.8256(6) -0.2159(6) 0.0246(11) Uani d U P D 0.187(3) A 2
C C9A 0.4347(7) 0.7979(14) -0.1735(13) 0.032(3) Uani d U P D 0.187(3) A 2
H H9A 0.469624 0.775257 -0.142879 0.038 Uiso calc U P R 0.187(3) A 2
C C10A 0.4261(9) 0.870(2) -0.2461(14) 0.031(2) Uani d U P D 0.187(3) A 2
H H10A 0.454518 0.895851 -0.274024 0.037 Uiso calc U P R 0.187(3) A 2
C C11A 0.3716(9) 0.895(3) -0.269(3) 0.026(2) Uani d U P D 0.187(3) A 2
H H11A 0.358933 0.946381 -0.310732 0.031 Uiso calc U P R 0.187(3) A 2
C C12 0.27357(7) 0.60750(13) 0.02999(12) 0.0174(3) Uani d . . . 1.0 . .
H H12 0.248415 0.659594 0.01033 0.021 Uiso calc U . R 1.0 . .
C C13 0.25671(7) 0.53262(13) 0.09253(12) 0.0173(3) Uani d . . . 1.0 . .
C C14 0.29432(8) 0.50238(13) 0.17166(13) 0.0195(3) Uani d . . . 1.0 . .
H H14 0.33101 0.526868 0.182502 0.023 Uiso calc U . R 1.0 . .
C C15 0.27756(8) 0.43631(14) 0.23417(12) 0.0210(3) Uani d . . . 1.0 . .
H H15 0.303233 0.416594 0.286233 0.025 Uiso calc U . R 1.0 . .
C C16 0.22240(7) 0.39882(13) 0.21994(12) 0.0177(3) Uani d . . . 1.0 . .
C C17 0.20379(8) 0.33125(14) 0.28471(12) 0.0217(3) Uani d . . . 1.0 . .
H H17 0.229374 0.309252 0.336003 0.026 Uiso calc U . R 1.0 . .
C C18 0.14991(8) 0.29937(14) 0.27223(13) 0.0222(3) Uani d . . . 1.0 . .
H H18 0.13889 0.256656 0.315626 0.027 Uiso calc U . R 1.0 . .
C C19 0.10935(7) 0.33006(13) 0.19338(13) 0.0193(3) Uani d . . . 1.0 . .
C C20 0.05336(8) 0.29646(14) 0.17885(14) 0.0222(3) Uani d . . . 1.0 . .
H H20 0.04156 0.254755 0.222251 0.027 Uiso calc U . R 1.0 . .
C C21 0.01545(8) 0.32483(14) 0.10043(15) 0.0261(4) Uani d . . . 1.0 . .
H H21 -0.021419 0.301385 0.091385 0.031 Uiso calc U . R 1.0 . .
C C22 0.03206(8) 0.38797(14) 0.03526(14) 0.0232(3) Uani d . . . 1.0 . .
H H22 0.006298 0.405956 -0.01729 0.028 Uiso calc U . R 1.0 . .
C C23 0.08727(7) 0.42478(13) 0.04798(12) 0.0185(3) Uani d . . . 1.0 . .
C C24 0.10578(8) 0.49315(13) -0.01610(13) 0.0203(3) Uani d . . . 1.0 . .
H H24 0.080274 0.514105 -0.067901 0.024 Uiso calc U . R 1.0 . .
C C25 0.15948(8) 0.52779(14) -0.00286(12) 0.0198(3) Uani d . . . 1.0 . .
H H25 0.169945 0.572053 -0.045593 0.024 Uiso calc U . R 1.0 . .
C C26 0.20045(8) 0.49747(12) 0.07579(12) 0.0162(3) Uani d . . . 1.0 . .
C C27 0.18332(7) 0.42965(13) 0.14054(11) 0.0163(3) Uani d . . . 1.0 . .
C C28 0.12670(7) 0.39486(12) 0.12676(12) 0.0169(3) Uani d . . . 1.0 . .
Cl Cl1 0.43062(2) 0.59612(3) 0.14356(3) 0.02230(9) Uani d . . . 1.0 . .
N N1 0.32032(6) 0.60745(10) -0.00020(10) 0.0155(3) Uani d . . . 1.0 . .
N N2 0.32588(6) 0.69243(11) -0.05505(10) 0.0170(3) Uani d . . . 1.0 . .
O O1 0.41207(5) 0.62095(10) -0.06568(9) 0.0198(2) Uani d . . . 1.0 . .
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'
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'
Ru Ru -1.2594 0.8363 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Ru1 N1 . . 76.55(5) ?
O1 Ru1 C5 . . 88.61(7) ?
N1 Ru1 C5 . . 123.98(8) ?
O1 Ru1 C1 . . 147.10(8) ?
N1 Ru1 C1 . . 97.40(7) ?
C5 Ru1 C1 . . 67.75(9) ?
O1 Ru1 C3 . . 125.27(8) ?
N1 Ru1 C3 . . 157.39(9) ?
C5 Ru1 C3 . . 67.64(10) ?
C1 Ru1 C3 . . 67.74(9) ?
O1 Ru1 C4 . . 95.26(7) ?
N1 Ru1 C4 . . 161.16(9) ?
C5 Ru1 C4 . . 37.84(10) ?
C1 Ru1 C4 . . 80.17(8) ?
C3 Ru1 C4 . . 37.18(10) ?
O1 Ru1 C6 . . 110.42(7) ?
N1 Ru1 C6 . . 98.69(7) ?
C5 Ru1 C6 . . 37.45(9) ?
C1 Ru1 C6 . . 37.68(9) ?
C3 Ru1 C6 . . 80.09(9) ?
C4 Ru1 C6 . . 67.93(9) ?
O1 Ru1 C2 . . 162.70(7) ?
N1 Ru1 C2 . . 120.68(8) ?
C5 Ru1 C2 . . 80.24(8) ?
C1 Ru1 C2 . . 37.33(9) ?
C3 Ru1 C2 . . 37.89(10) ?
C4 Ru1 C2 . . 67.86(9) ?
C6 Ru1 C2 . . 67.78(9) ?
O1 Ru1 Cl1 . . 85.80(4) ?
N1 Ru1 Cl1 . . 86.23(4) ?
C5 Ru1 Cl1 . . 146.94(8) ?
C1 Ru1 Cl1 . . 126.49(7) ?
C3 Ru1 Cl1 . . 89.39(7) ?
C4 Ru1 Cl1 . . 110.36(7) ?
C6 Ru1 Cl1 . . 163.71(6) ?
C2 Ru1 Cl1 . . 96.32(6) ?
C2 C1 C6 . . 120.8(2) ?
C2 C1 Ru1 . . 71.77(12) ?
C6 C1 Ru1 . . 71.59(12) ?
C1 C2 C3 . . 119.2(2) ?
C1 C2 Ru1 . . 70.89(12) ?
C3 C2 Ru1 . . 70.78(12) ?
C4 C3 C2 . . 120.6(2) ?
C4 C3 Ru1 . . 71.64(13) ?
C2 C3 Ru1 . . 71.33(12) ?
C3 C4 C5 . . 119.3(2) ?
C3 C4 Ru1 . . 71.19(12) ?
C5 C4 Ru1 . . 70.33(12) ?
C6 C5 C4 . . 120.8(2) ?
C6 C5 Ru1 . . 72.08(12) ?
C4 C5 Ru1 . . 71.83(12) ?
C5 C6 C1 . . 119.2(2) ?
C5 C6 Ru1 . . 70.47(12) ?
C1 C6 Ru1 . . 70.73(12) ?
O1 C7 N2 . . 126.25(16) ?
O1 C7 C8 . . 117.16(15) ?
N2 C7 C8 . . 116.46(15) ?
C9 C8 C7 . . 129.4(3) ?
C9A C8 C7 . . 125.5(7) ?
C9A C8 S1A . . 113.2(7) ?
C7 C8 S1A . . 121.2(3) ?
C9 C8 S1 . . 110.7(3) ?
C7 C8 S1 . . 119.69(14) ?
C8 S1 C11 . . 91.66(18) ?
C8 C9 C10 . . 113.9(5) ?
C11 C10 C9 . . 111.4(5) ?
C10 C11 S1 . . 112.3(4) ?
C8 S1A C11A . . 90.5(9) ?
C10A C9A C8 . . 110.0(14) ?
C11A C10A C9A . . 111.(2) ?
C10A C11A S1A . . 115.0(19) ?
N1 C12 C13 . . 125.61(16) ?
C14 C13 C26 . . 120.37(16) ?
C14 C13 C12 . . 120.41(15) ?
C26 C13 C12 . . 119.02(15) ?
C15 C14 C13 . . 120.73(17) ?
C14 C15 C16 . . 120.86(17) ?
C15 C16 C27 . . 119.28(15) ?
C15 C16 C17 . . 121.82(16) ?
C27 C16 C17 . . 118.89(16) ?
C18 C17 C16 . . 121.16(17) ?
C17 C18 C19 . . 121.26(16) ?
C20 C19 C28 . . 119.07(17) ?
C20 C19 C18 . . 121.90(16) ?
C28 C19 C18 . . 119.02(16) ?
C21 C20 C19 . . 120.65(17) ?
C20 C21 C22 . . 120.59(17) ?
C21 C22 C23 . . 120.58(18) ?
C22 C23 C28 . . 119.44(16) ?
C22 C23 C24 . . 122.47(17) ?
C28 C23 C24 . . 118.10(16) ?
C25 C24 C23 . . 121.68(17) ?
C24 C25 C26 . . 121.28(17) ?
C13 C26 C27 . . 118.69(16) ?
C13 C26 C25 . . 123.00(15) ?
C27 C26 C25 . . 118.30(16) ?
C16 C27 C28 . . 119.90(15) ?
C16 C27 C26 . . 120.07(15) ?
C28 C27 C26 . . 120.01(15) ?
C23 C28 C27 . . 120.60(15) ?
C23 C28 C19 . . 119.65(16) ?
C27 C28 C19 . . 119.75(16) ?
C12 N1 N2 . . 112.45(14) ?
C12 N1 Ru1 . . 133.22(12) ?
N2 N1 Ru1 . . 114.21(10) ?
C7 N2 N1 . . 110.58(14) ?
C7 O1 Ru1 . . 111.94(11) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 O1 . 2.0706(13) ?
Ru1 N1 . 2.1043(14) ?
Ru1 C5 . 2.167(2) ?
Ru1 C1 . 2.176(2) ?
Ru1 C3 . 2.180(2) ?
Ru1 C4 . 2.186(2) ?
Ru1 C6 . 2.188(2) ?
Ru1 C2 . 2.188(2) ?
Ru1 Cl1 . 2.3985(5) ?
C1 C2 . 1.397(3) ?
C1 C6 . 1.409(3) ?
C2 C3 . 1.418(4) ?
C3 C4 . 1.392(4) ?
C4 C5 . 1.412(4) ?
C5 C6 . 1.398(3) ?
C7 O1 . 1.289(2) ?
C7 N2 . 1.313(2) ?
C7 C8 . 1.470(2) ?
C8 C9 . 1.372(7) ?
C8 C9A . 1.437(18) ?
C8 S1A . 1.657(7) ?
C8 S1 . 1.7116(19) ?
S1 C11 . 1.717(4) ?
C9 C10 . 1.405(9) ?
C10 C11 . 1.363(5) ?
S1A C11A . 1.714(18) ?
C9A C10A . 1.420(18) ?
C10A C11A . 1.340(16) ?
C12 N1 . 1.290(2) ?
C12 C13 . 1.464(2) ?
C13 C14 . 1.397(2) ?
C13 C26 . 1.415(2) ?
C14 C15 . 1.386(2) ?
C15 C16 . 1.402(2) ?
C16 C27 . 1.420(2) ?
C16 C17 . 1.441(2) ?
C17 C18 . 1.349(3) ?
C18 C19 . 1.433(3) ?
C19 C20 . 1.403(2) ?
C19 C28 . 1.426(2) ?
C20 C21 . 1.387(3) ?
C21 C22 . 1.389(3) ?
C22 C23 . 1.401(2) ?
C23 C28 . 1.415(2) ?
C23 C24 . 1.440(2) ?
C24 C25 . 1.357(3) ?
C25 C26 . 1.435(2) ?
C26 C27 . 1.428(2) ?
C27 C28 . 1.423(2) ?
N1 N2 . 1.4078(19) ?
