#------------------------------------------------------------------------------
#$Date: 2022-07-23 03:04:08 +0300 (Sat, 23 Jul 2022) $
#$Revision: 276831 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/07/7710713.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_7710713
loop_
_publ_author_name
'Wang, Zhen-Feng'
'Nai, Xiao-Ling'
'Xu, Yue'
'Pan, Feng-Hua'
'Tang, Fu-Shun'
'Qin, Qi-Pin'
'Yang, Lin'
'Zhang, Shu-Hua'
_publ_section_title
;
 Cell nucleus localization and high anticancer activity of
 quinoline-benzopyran rhodium(III) metal complexes as therapeutic and
 fluorescence imaging agents.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d2dt01929a
_journal_year                    2022
_chemical_formula_moiety         '	C17 H13 Br Cl3 N2 O3 Rh, C H4 O'
_chemical_formula_sum            'C18 H17 Br Cl3 N2 O4 Rh'
_chemical_formula_weight         614.50
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2022-07-04 deposited with the CCDC.	2022-07-08 downloaded from the CCDC.
;
_cell_angle_alpha                103.361(6)
_cell_angle_beta                 103.588(6)
_cell_angle_gamma                100.597(7)
_cell_formula_units_Z            2
_cell_length_a                   7.9322(6)
_cell_length_b                   10.4973(9)
_cell_length_c                   14.0483(9)
_cell_measurement_reflns_used    1757
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.7858
_cell_measurement_theta_min      3.805
_cell_volume                     1070.58(15)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 16.0233
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6502
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.100
_diffrn_reflns_theta_min         3.266
_exptl_absorpt_coefficient_mu    3.066
_exptl_absorpt_correction_T_max  0.632
_exptl_absorpt_correction_T_min  0.521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.906
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.037
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3810
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0508
_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)+(0.0139P)²+5.7407P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.1054
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2845
_reflns_number_total             3810
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01929a2.cif
_cod_data_source_block           60
_cod_original_cell_volume        1070.57(15)
_cod_database_code               7710713
_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.
;
_shelxl_version_number           2014-3
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.73482(7) 0.59432(6) 0.78025(4) 0.03530(16) Uani 1 1 d . . . . .
Br1 Br 0.69949(16) 1.01747(11) 1.45811(7) 0.0862(4) Uani 1 1 d . . . . .
Cl1 Cl 0.4580(2) 0.6156(2) 0.80300(15) 0.0540(5) Uani 1 1 d . . . . .
Cl2 Cl 0.5947(3) 0.4207(2) 0.63258(17) 0.0735(6) Uani 1 1 d . . . . .
Cl3 Cl 1.0158(2) 0.5806(2) 0.76268(13) 0.0481(5) Uani 1 1 d . . . . .
O1 O 0.7261(5) 0.7362(4) 0.6874(3) 0.0314(10) Uani 1 1 d . U . . .
H1 H 0.8299 0.7281 0.6941 0.047 Uiso 1 1 d R U . . .
O3 O 0.8375(6) 0.8931(5) 1.0485(3) 0.0470(12) Uani 1 1 d . . . . .
N1 N 0.7389(8) 0.4121(6) 1.0114(4) 0.0472(15) Uani 1 1 d . . . . .
H1A H 0.7335 0.4163 1.0725 0.057 Uiso 1 1 calc R U . . .
N2 N 0.7535(7) 0.4762(5) 0.8733(4) 0.0365(13) Uani 1 1 d . . . . .
O4 O 0.8494(6) 0.7597(5) 0.9065(3) 0.0457(12) Uani 1 1 d . . . . .
C1 C 0.7520(9) 0.3381(7) 0.8532(5) 0.0413(16) Uani 1 1 d . . . . .
C2 C 0.7684(10) 0.2474(8) 0.7683(6) 0.054(2) Uani 1 1 d . . . . .
H2 H 0.7847 0.2737 0.7115 0.065 Uiso 1 1 calc R U . . .
C3 C 0.7592(11) 0.1169(8) 0.7729(7) 0.066(2) Uani 1 1 d . . . . .
H3A H 0.7694 0.0536 0.7174 0.079 Uiso 1 1 calc R U . . .
C4 C 0.7353(13) 0.0757(9) 0.8571(7) 0.075(3) Uani 1 1 d . . . . .
H4 H 0.7259 -0.0144 0.8555 0.089 Uiso 1 1 calc R U . . .
C5 C 0.7253(11) 0.1648(8) 0.9419(6) 0.062(2) Uani 1 1 d . . . . .
H5 H 0.7104 0.1379 0.9986 0.074 Uiso 1 1 calc R U . . .
C6 C 0.7386(9) 0.2986(8) 0.9394(5) 0.0481(18) Uani 1 1 d . . . . .
C7 C 0.7490(9) 0.5155(7) 0.9700(5) 0.0372(15) Uani 1 1 d . . . . .
C8 C 0.7576(8) 0.6524(7) 1.0276(5) 0.0371(15) Uani 1 1 d . . . . .
C9 C 0.8151(8) 0.7669(7) 0.9898(5) 0.0362(15) Uani 1 1 d . . . . .
C10 C 0.7237(9) 0.6791(7) 1.1201(5) 0.0425(17) Uani 1 1 d . . . . .
H10 H 0.6855 0.6073 1.1447 0.051 Uiso 1 1 calc R U . . .
C11 C 0.7450(8) 0.8127(7) 1.1797(5) 0.0413(17) Uani 1 1 d . . . . .
C12 C 0.8064(9) 0.9193(7) 1.1436(5) 0.0441(17) Uani 1 1 d . . . . .
C13 C 0.8364(11) 1.0513(8) 1.1971(6) 0.055(2) Uani 1 1 d . . . . .
H13 H 0.8777 1.1204 1.1707 0.066 Uiso 1 1 calc R U . . .
C14 C 0.8046(11) 1.0805(8) 1.2908(6) 0.062(2) Uani 1 1 d . . . . .
H14 H 0.8231 1.1699 1.3282 0.074 Uiso 1 1 calc R U . . .
C15 C 0.7447(10) 0.9761(9) 1.3292(5) 0.054(2) Uani 1 1 d . . . . .
C16 C 0.7123(10) 0.8437(8) 1.2756(5) 0.0516(19) Uani 1 1 d . . . . .
H16 H 0.6693 0.7751 1.3019 0.062 Uiso 1 1 calc R U . . .
O2 O 0.8147(16) 0.6478(12) 0.5125(8) 0.204(5) Uani 1 1 d D . . . .
H2B H 0.7619 0.5931 0.5388 0.305 Uiso 1 1 d R U . . .
C17 C 0.5749(12) 0.7542(10) 0.6401(7) 0.080(3) Uani 1 1 d . U . . .
H17A H 0.5970 0.8194 0.6036 0.120 Uiso 1 1 calc R U . . .
H17B H 0.5012 0.6700 0.5927 0.120 Uiso 1 1 calc R U . . .
H17C H 0.5146 0.7867 0.6889 0.120 Uiso 1 1 calc R U . . .
C18 C 0.9129(18) 0.6456(17) 0.4548(10) 0.177(7) Uani 1 1 d D . . . .
H18A H 0.9642 0.7364 0.4560 0.266 Uiso 1 1 calc R U . . .
H18B H 0.8430 0.5945 0.3864 0.266 Uiso 1 1 calc R U . . .
H18C H 1.0069 0.6040 0.4777 0.266 Uiso 1 1 calc R U . . .
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'
Br Br -0.2901 2.4595 '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'
Rh Rh -1.1178 0.9187 '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
N2 Rh1 O4 88.5(2) . . ?
N2 Rh1 O1 175.93(19) . . ?
O4 Rh1 O1 87.44(16) . . ?
N2 Rh1 Cl2 95.64(16) . . ?
O4 Rh1 Cl2 175.23(15) . . ?
O1 Rh1 Cl2 88.40(11) . . ?
N2 Rh1 Cl3 90.05(15) . . ?
O4 Rh1 Cl3 90.81(14) . . ?
O1 Rh1 Cl3 89.31(12) . . ?
Cl2 Rh1 Cl3 91.46(8) . . ?
N2 Rh1 Cl1 90.06(15) . . ?
O4 Rh1 Cl1 87.01(14) . . ?
O1 Rh1 Cl1 90.43(12) . . ?
Cl2 Rh1 Cl1 90.69(8) . . ?
Cl3 Rh1 Cl1 177.82(8) . . ?
C17 O1 Rh1 121.1(5) . . ?
C17 O1 H1 155.1 . . ?
Rh1 O1 H1 79.3 . . ?
C9 O3 C12 122.5(5) . . ?
C7 N1 C6 108.1(6) . . ?
C7 N1 H1A 125.9 . . ?
C6 N1 H1A 125.9 . . ?
C7 N2 C1 105.6(5) . . ?
C7 N2 Rh1 123.3(4) . . ?
C1 N2 Rh1 130.6(4) . . ?
C9 O4 Rh1 122.9(4) . . ?
C6 C1 C2 120.7(7) . . ?
C6 C1 N2 108.1(6) . . ?
C2 C1 N2 131.2(6) . . ?
C3 C2 C1 116.4(7) . . ?
C3 C2 H2 121.8 . . ?
C1 C2 H2 121.8 . . ?
C2 C3 C4 122.7(8) . . ?
C2 C3 H3A 118.7 . . ?
C4 C3 H3A 118.7 . . ?
C5 C4 C3 121.3(8) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 116.7(7) . . ?
C4 C5 H5 121.6 . . ?
C6 C5 H5 121.6 . . ?
N1 C6 C1 106.5(6) . . ?
N1 C6 C5 131.5(7) . . ?
C1 C6 C5 122.0(7) . . ?
N2 C7 N1 111.6(6) . . ?
N2 C7 C8 126.2(6) . . ?
N1 C7 C8 122.2(6) . . ?
C10 C8 C7 121.9(6) . . ?
C10 C8 C9 118.0(6) . . ?
C7 C8 C9 120.0(5) . . ?
O4 C9 O3 115.0(6) . . ?
O4 C9 C8 126.0(6) . . ?
O3 C9 C8 119.0(5) . . ?
C8 C10 C11 121.9(6) . . ?
C8 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C12 C11 C16 118.0(7) . . ?
C12 C11 C10 118.6(6) . . ?
C16 C11 C10 123.3(7) . . ?
C13 C12 C11 122.8(6) . . ?
C13 C12 O3 117.4(6) . . ?
C11 C12 O3 119.8(6) . . ?
C12 C13 C14 118.8(7) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C13 C14 C15 119.8(7) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C16 C15 C14 121.8(7) . . ?
C16 C15 Br1 118.8(6) . . ?
C14 C15 Br1 119.4(6) . . ?
C15 C16 C11 118.9(7) . . ?
C15 C16 H16 120.6 . . ?
C11 C16 H16 120.6 . . ?
C18 O2 H2B 137.7 . . ?
O1 C17 H17A 109.5 . . ?
O1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O2 C18 H18A 109.5 . . ?
O2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
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
Rh1 N2 1.999(5) . ?
Rh1 O4 2.055(5) . ?
Rh1 O1 2.195(4) . ?
Rh1 Cl2 2.299(2) . ?
Rh1 Cl3 2.3259(17) . ?
Rh1 Cl1 2.3344(18) . ?
Br1 C15 1.896(7) . ?
O1 C17 1.297(8) . ?
O1 H1 0.8290 . ?
O3 C9 1.343(8) . ?
O3 C12 1.391(7) . ?
N1 C7 1.344(8) . ?
N1 C6 1.373(9) . ?
N1 H1A 0.8600 . ?
N2 C7 1.335(8) . ?
N2 C1 1.408(8) . ?
O4 C9 1.251(7) . ?
C1 C6 1.388(9) . ?
C1 C2 1.393(9) . ?
C2 C3 1.376(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.390(11) . ?
C3 H3A 0.9300 . ?
C4 C5 1.362(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.398(10) . ?
C5 H5 0.9300 . ?
C7 C8 1.458(9) . ?
C8 C10 1.365(8) . ?
C8 C9 1.464(9) . ?
C10 C11 1.415(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.386(9) . ?
C11 C16 1.408(9) . ?
C12 C13 1.362(10) . ?
C13 C14 1.373(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.386(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.363(10) . ?
C16 H16 0.9300 . ?
O2 C18 1.248(8) . ?
O2 H2B 0.8501 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 Cl3 0.83 2.52 3.179(5) 137.0 .
N1 H1A Cl1 0.86 2.61 3.379(6) 149.4 2_667
N1 H1A Cl3 0.86 2.66 3.285(6) 130.2 2_767
C2 H2 Cl2 0.93 2.60 3.184(8) 121.5 .
C13 H13 Cl3 0.93 2.96 3.693(8) 137.3 2_777
C17 H17B Cl2 0.96 2.98 3.512(10) 115.9 .
C17 H17B Cl2 0.96 2.95 3.643(10) 129.9 2_666
C17 H17C Cl1 0.96 2.71 3.202(9) 112.2 .
